(2E,4E)-5-[(1R,4S)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienal;(2E,4E)-5-[(1S,4S)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienal

C30H44O4 — CID 162212028

IUPAC(2E,4E)-5-[(1R,4S)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienal;(2E,4E)-5-[(1S,4S)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienal
SMILESCC1=C[C@@H](O)CC(C)(C)[C@@H]1/C=C/C(C)=C/C=O.CC1=C[C@@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=O
InChIInChI=1S/2C15H22O2/c2*1-11(7-8-16)5-6-14-12(2)9-13(17)10-15(14,3)4/h2*5-9,13-14,17H,10H2,1-4H3/b2*6-5+,11-7+/t13-,14+;13-,14-/m11/s1
InChIKeyZSYYRHGJKVGWJX-QFRCGJAHSA-N
MW468.68 g/mol
LogP6.08
Rot. Bonds6

About (2E,4E)-5-[(1R,4S)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienal;(2E,4E)-5-[(1S,4S)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienal

(2E,4E)-5-[(1R,4S)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienal;(2E,4E)-5-[(1S,4S)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienal (PubChem CID 162212028) has the molecular formula C30H44O4 and a molecular weight of 468.68 g/mol. Its IUPAC name is (2E,4E)-5-[(1R,4S)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienal;(2E,4E)-5-[(1S,4S)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienal.

Molecular Properties

Compound Name(2E,4E)-5-[(1R,4S)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienal;(2E,4E)-5-[(1S,4S)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienal
PubChem CID162212028
Molecular FormulaC30H44O4
Molecular Weight468.68 g/mol
Exact Mass468.32
IUPAC Name(2E,4E)-5-[(1R,4S)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienal;(2E,4E)-5-[(1S,4S)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienal
SMILESCC1=C[C@@H](O)CC(C)(C)[C@@H]1/C=C/C(C)=C/C=O.CC1=C[C@@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=O
InChIInChI=1S/2C15H22O2/c2*1-11(7-8-16)5-6-14-12(2)9-13(17)10-15(14,3)4/h2*5-9,13-14,17H,10H2,1-4H3/b2*6-5+,11-7+/t13-,14+;13-,14-/m11/s1
InChIKeyZSYYRHGJKVGWJX-QFRCGJAHSA-N
XLogP6.08
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.68
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2E,4E)-5-[(1R,4S)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienal;(2E,4E)-5-[(1S,4S)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienal with MolForge

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Related Compounds

5-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3-methylpenta-2,4-dienal
CID 74835220
(1S)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-ol
CID 90347339
(1R,4R)-4-[(9E,11E,13E,15E,17E)-18-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-ol
CID 152743344
(2E,4E,6E,8E,10E,12Z,14Z,16E)-17-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14,16-octaenal
CID 5315936
(2E,4E)-5-[(1R,4S)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienenitrile
CID 89007409
4-(13,13-dimethoxy-3,7,12-trimethyltrideca-1,3,5,7,9,11-hexaenyl)-3,5,5-trimethylcyclohex-2-en-1-ol
CID 74835222
6-hydroxy-3-[18-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohexan-1-one
CID 163057519
6-hydroxy-3-[18-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohexa-2,5-dien-1-one
CID 163082772
(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol;(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol;(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol;(1S)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
CID 158530810
(1S)-4-[18-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
CID 90820720
(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-ol
CID 23724629
(1S,3S,6R)-6-[(1E,3Z,5E,7Z,9E,11E,13E,15E,17E)-18-[(1S,4S)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol
CID 162953311

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-[(1R,4S)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienal;(2E,4E)-5-[(1S,4S)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienal?
The IUPAC name of (2E,4E)-5-[(1R,4S)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienal;(2E,4E)-5-[(1S,4S)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienal (CID 162212028) is (2E,4E)-5-[(1R,4S)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienal;(2E,4E)-5-[(1S,4S)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienal.
What is the SMILES notation for (2E,4E)-5-[(1R,4S)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienal;(2E,4E)-5-[(1S,4S)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienal?
The canonical SMILES for (2E,4E)-5-[(1R,4S)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienal;(2E,4E)-5-[(1S,4S)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienal is CC1=C[C@@H](O)CC(C)(C)[C@@H]1/C=C/C(C)=C/C=O.CC1=C[C@@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=O.
What is the InChIKey of (2E,4E)-5-[(1R,4S)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienal;(2E,4E)-5-[(1S,4S)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienal?
The InChIKey is ZSYYRHGJKVGWJX-QFRCGJAHSA-N. The full InChI is InChI=1S/2C15H22O2/c2*1-11(7-8-16)5-6-14-12(2)9-13(17)10-15(14,3)4/h2*5-9,13-14,17H,10H2,1-4H3/b2*6-5+,11-7+/t13-,14+;13-,14-/m11/s1.
What are the key properties of (2E,4E)-5-[(1R,4S)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienal;(2E,4E)-5-[(1S,4S)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienal?
(2E,4E)-5-[(1R,4S)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienal;(2E,4E)-5-[(1S,4S)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienal has a molecular weight of 468.68 g/mol, XLogP of 6.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-[(1R,4S)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienal;(2E,4E)-5-[(1S,4S)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienal is sourced from PubChem (CID 162212028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).