(2E,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)(1,2-13C2)penta-2,4-dien-1-ol

C15H24O — CID 10609084

IUPAC(2E,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)(1,2-13C2)penta-2,4-dien-1-ol
SMILESCC1=C(/C=C/C(C)=[13CH]/[13CH2]O)C(C)(C)CCC1
InChIInChI=1S/C15H24O/c1-12(9-11-16)7-8-14-13(2)6-5-10-15(14,3)4/h7-9,16H,5-6,10-11H2,1-4H3/b8-7+,12-9+/i9+1,11+1
InChIKeyVSMDCVLKAAVJFW-OGGNZEDPSA-N
MW222.34 g/mol
LogP4.01
Rot. Bonds3

About (2E,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)(1,2-13C2)penta-2,4-dien-1-ol

(2E,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)(1,2-13C2)penta-2,4-dien-1-ol (PubChem CID 10609084) has the molecular formula C15H24O and a molecular weight of 222.34 g/mol. Its IUPAC name is (2E,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)(1,2-13C2)penta-2,4-dien-1-ol.

Molecular Properties

Compound Name(2E,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)(1,2-13C2)penta-2,4-dien-1-ol
PubChem CID10609084
Molecular FormulaC15H24O
Molecular Weight222.34 g/mol
Exact Mass222.19
IUPAC Name(2E,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)(1,2-13C2)penta-2,4-dien-1-ol
SMILESCC1=C(/C=C/C(C)=[13CH]/[13CH2]O)C(C)(C)CCC1
InChIInChI=1S/C15H24O/c1-12(9-11-16)7-8-14-13(2)6-5-10-15(14,3)4/h7-9,16H,5-6,10-11H2,1-4H3/b8-7+,12-9+/i9+1,11+1
InChIKeyVSMDCVLKAAVJFW-OGGNZEDPSA-N
XLogP4.01
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.34
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2Z,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol
CID 5354043
(2Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol
CID 87243014
butanedioic acid;3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol
CID 173290118
2-[(1E,3E)-5-methoxy-3-methylpenta-1,3-dienyl]-1,3,3-trimethylcyclohexene
CID 10331613
2-(dimethylamino)ethanol;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol
CID 15983989
1,3,3-trimethyl-2-[(1E,3E,6E)-3-methylocta-1,3,6-trienyl]cyclohexene
CID 91512898
(2Z,4E,6R,7R,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,8-triene-1,6-diol
CID 11088042
2-[3,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene
CID 54413330
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
[3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl] acetate
CID 73097224
3-amino-2-methylpropanoic acid;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol
CID 25029156
[(2Z,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl]benzene
CID 140698386

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)(1,2-13C2)penta-2,4-dien-1-ol?
The IUPAC name of (2E,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)(1,2-13C2)penta-2,4-dien-1-ol (CID 10609084) is (2E,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)(1,2-13C2)penta-2,4-dien-1-ol.
What is the SMILES notation for (2E,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)(1,2-13C2)penta-2,4-dien-1-ol?
The canonical SMILES for (2E,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)(1,2-13C2)penta-2,4-dien-1-ol is CC1=C(/C=C/C(C)=[13CH]/[13CH2]O)C(C)(C)CCC1.
What is the InChIKey of (2E,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)(1,2-13C2)penta-2,4-dien-1-ol?
The InChIKey is VSMDCVLKAAVJFW-OGGNZEDPSA-N. The full InChI is InChI=1S/C15H24O/c1-12(9-11-16)7-8-14-13(2)6-5-10-15(14,3)4/h7-9,16H,5-6,10-11H2,1-4H3/b8-7+,12-9+/i9+1,11+1.
What are the key properties of (2E,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)(1,2-13C2)penta-2,4-dien-1-ol?
(2E,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)(1,2-13C2)penta-2,4-dien-1-ol has a molecular weight of 222.34 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)(1,2-13C2)penta-2,4-dien-1-ol is sourced from PubChem (CID 10609084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).