(1E)-1-[2,2,4-trimethyl-3-[(1E,3E,5E,7E,9E)-3,7,12-trimethyltrideca-1,3,5,7,9,11-hexaenyl]cyclohex-3-en-1-ylidene]propan-2-one

C28H38O — CID 22099146

IUPAC(1E)-1-[2,2,4-trimethyl-3-[(1E,3E,5E,7E,9E)-3,7,12-trimethyltrideca-1,3,5,7,9,11-hexaenyl]cyclohex-3-en-1-ylidene]propan-2-one
SMILESCC(=O)/C=C1\CCC(C)=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)C)C1(C)C
InChIInChI=1S/C28H38O/c1-21(2)12-9-10-13-22(3)14-11-15-23(4)16-19-27-24(5)17-18-26(20-25(6)29)28(27,7)8/h9-16,19-20H,17-18H2,1-8H3/b10-9+,14-11+,19-16+,22-13+,23-15+,26-20+
InChIKeyHHKNQZSPSKEDIA-BXSRFRDESA-N
MW390.61 g/mol
LogP8.17
Rot. Bonds7

About (1E)-1-[2,2,4-trimethyl-3-[(1E,3E,5E,7E,9E)-3,7,12-trimethyltrideca-1,3,5,7,9,11-hexaenyl]cyclohex-3-en-1-ylidene]propan-2-one

(1E)-1-[2,2,4-trimethyl-3-[(1E,3E,5E,7E,9E)-3,7,12-trimethyltrideca-1,3,5,7,9,11-hexaenyl]cyclohex-3-en-1-ylidene]propan-2-one (PubChem CID 22099146) has the molecular formula C28H38O and a molecular weight of 390.61 g/mol. Its IUPAC name is (1E)-1-[2,2,4-trimethyl-3-[(1E,3E,5E,7E,9E)-3,7,12-trimethyltrideca-1,3,5,7,9,11-hexaenyl]cyclohex-3-en-1-ylidene]propan-2-one.

Molecular Properties

Compound Name(1E)-1-[2,2,4-trimethyl-3-[(1E,3E,5E,7E,9E)-3,7,12-trimethyltrideca-1,3,5,7,9,11-hexaenyl]cyclohex-3-en-1-ylidene]propan-2-one
PubChem CID22099146
Molecular FormulaC28H38O
Molecular Weight390.61 g/mol
Exact Mass390.29
IUPAC Name(1E)-1-[2,2,4-trimethyl-3-[(1E,3E,5E,7E,9E)-3,7,12-trimethyltrideca-1,3,5,7,9,11-hexaenyl]cyclohex-3-en-1-ylidene]propan-2-one
SMILESCC(=O)/C=C1\CCC(C)=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)C)C1(C)C
InChIInChI=1S/C28H38O/c1-21(2)12-9-10-13-22(3)14-11-15-23(4)16-19-27-24(5)17-18-26(20-25(6)29)28(27,7)8/h9-16,19-20H,17-18H2,1-8H3/b10-9+,14-11+,19-16+,22-13+,23-15+,26-20+
InChIKeyHHKNQZSPSKEDIA-BXSRFRDESA-N
XLogP8.17
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.61
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1E)-1-[2,2,4-trimethyl-3-[(1E,3E,5E,7E,9E)-3,7,12-trimethyltrideca-1,3,5,7,9,11-hexaenyl]cyclohex-3-en-1-ylidene]propan-2-one with MolForge

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Related Compounds

1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16,20-pentamethylhenicosa-1,3,5,7,9,11,13,15,17,19-decaenyl]cyclohexene
CID 100983894
4,6,6-trimethyl-5-[(1E,3E,5E,7E,9E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-5-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexa-2,4-dien-1-one
CID 172750886
1,3,3-trimethyl-2-[(1Z,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]cyclohexene
CID 54612003
(5E,7E,9E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,5,7,9-tetraen-2-one
CID 123976151
(3E,5E,7Z,9E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,5,7,9-tetraen-2-one
CID 157286285
(3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-3,5,7,9,11,13,15,17-octaen-2-one
CID 11048275
2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohexen-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenal
CID 56984662
(2E,4E,6E,8E)-9-(5-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid
CID 6506621
4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19Z,21Z)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
CID 101480823
4-(3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaenyl)-3,5,5-trimethylcyclohex-3-en-1-ol
CID 155908461
2-[(1E,3E,5E,7E,9E)-3,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene
CID 14991237
2-[3,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene
CID 54413330

Frequently Asked Questions

What is the IUPAC name of (1E)-1-[2,2,4-trimethyl-3-[(1E,3E,5E,7E,9E)-3,7,12-trimethyltrideca-1,3,5,7,9,11-hexaenyl]cyclohex-3-en-1-ylidene]propan-2-one?
The IUPAC name of (1E)-1-[2,2,4-trimethyl-3-[(1E,3E,5E,7E,9E)-3,7,12-trimethyltrideca-1,3,5,7,9,11-hexaenyl]cyclohex-3-en-1-ylidene]propan-2-one (CID 22099146) is (1E)-1-[2,2,4-trimethyl-3-[(1E,3E,5E,7E,9E)-3,7,12-trimethyltrideca-1,3,5,7,9,11-hexaenyl]cyclohex-3-en-1-ylidene]propan-2-one.
What is the SMILES notation for (1E)-1-[2,2,4-trimethyl-3-[(1E,3E,5E,7E,9E)-3,7,12-trimethyltrideca-1,3,5,7,9,11-hexaenyl]cyclohex-3-en-1-ylidene]propan-2-one?
The canonical SMILES for (1E)-1-[2,2,4-trimethyl-3-[(1E,3E,5E,7E,9E)-3,7,12-trimethyltrideca-1,3,5,7,9,11-hexaenyl]cyclohex-3-en-1-ylidene]propan-2-one is CC(=O)/C=C1\CCC(C)=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)C)C1(C)C.
What is the InChIKey of (1E)-1-[2,2,4-trimethyl-3-[(1E,3E,5E,7E,9E)-3,7,12-trimethyltrideca-1,3,5,7,9,11-hexaenyl]cyclohex-3-en-1-ylidene]propan-2-one?
The InChIKey is HHKNQZSPSKEDIA-BXSRFRDESA-N. The full InChI is InChI=1S/C28H38O/c1-21(2)12-9-10-13-22(3)14-11-15-23(4)16-19-27-24(5)17-18-26(20-25(6)29)28(27,7)8/h9-16,19-20H,17-18H2,1-8H3/b10-9+,14-11+,19-16+,22-13+,23-15+,26-20+.
What are the key properties of (1E)-1-[2,2,4-trimethyl-3-[(1E,3E,5E,7E,9E)-3,7,12-trimethyltrideca-1,3,5,7,9,11-hexaenyl]cyclohex-3-en-1-ylidene]propan-2-one?
(1E)-1-[2,2,4-trimethyl-3-[(1E,3E,5E,7E,9E)-3,7,12-trimethyltrideca-1,3,5,7,9,11-hexaenyl]cyclohex-3-en-1-ylidene]propan-2-one has a molecular weight of 390.61 g/mol, XLogP of 8.17, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-[2,2,4-trimethyl-3-[(1E,3E,5E,7E,9E)-3,7,12-trimethyltrideca-1,3,5,7,9,11-hexaenyl]cyclohex-3-en-1-ylidene]propan-2-one is sourced from PubChem (CID 22099146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).