1-[(2E,4Z)-6-methoxy-4-methylhepta-2,4,6-trien-2-yl]-3-methylcyclohexane

C16H26O — CID 143703955

IUPAC1-[(2E,4Z)-6-methoxy-4-methylhepta-2,4,6-trien-2-yl]-3-methylcyclohexane
SMILESC=C(/C=C(C)\C=C(/C)C1CCCC(C)C1)OC
InChIInChI=1S/C16H26O/c1-12-7-6-8-16(11-12)14(3)9-13(2)10-15(4)17-5/h9-10,12,16H,4,6-8,11H2,1-3,5H3/b13-10-,14-9+
InChIKeyKPBNGPBGKNVONU-QWWBJACISA-N
MW234.38 g/mol
LogP4.87
Rot. Bonds4

About 1-[(2E,4Z)-6-methoxy-4-methylhepta-2,4,6-trien-2-yl]-3-methylcyclohexane

1-[(2E,4Z)-6-methoxy-4-methylhepta-2,4,6-trien-2-yl]-3-methylcyclohexane (PubChem CID 143703955) has the molecular formula C16H26O and a molecular weight of 234.38 g/mol. Its IUPAC name is 1-[(2E,4Z)-6-methoxy-4-methylhepta-2,4,6-trien-2-yl]-3-methylcyclohexane.

Molecular Properties

Compound Name1-[(2E,4Z)-6-methoxy-4-methylhepta-2,4,6-trien-2-yl]-3-methylcyclohexane
PubChem CID143703955
Molecular FormulaC16H26O
Molecular Weight234.38 g/mol
Exact Mass234.20
IUPAC Name1-[(2E,4Z)-6-methoxy-4-methylhepta-2,4,6-trien-2-yl]-3-methylcyclohexane
SMILESC=C(/C=C(C)\C=C(/C)C1CCCC(C)C1)OC
InChIInChI=1S/C16H26O/c1-12-7-6-8-16(11-12)14(3)9-13(2)10-15(4)17-5/h9-10,12,16H,4,6-8,11H2,1-3,5H3/b13-10-,14-9+
InChIKeyKPBNGPBGKNVONU-QWWBJACISA-N
XLogP4.87
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.38
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

cis-(1S,3R)-1-methyl-3-prop-1-en-2-ylcyclohexane
CID 13138751
cis-methyl (1R,3S)-3-methylcyclohexane-1-carboxylate
CID 91799283
methyl (1S)-3-methylcyclohexane-1-carboxylate
CID 89338226
6-methoxy-N,N,4-trimethylhepta-2,4,6-trien-2-amine
CID 123158046
3-methyl-1-[(1S,3R)-3-methylcyclohexyl]but-2-en-1-one
CID 89432660
methyl (E)-3-cyclobutylbut-2-enoate
CID 89095849
methane;3-methylcyclohexane-1-carboxylic acid;methyl 3-methylcyclohexane-1-carboxylate
CID 165044435
trans-(1S,3S)-3-methylcyclohexane-1-carboxylic acid
CID 86308884
cis-[(1R,3S)-3-methylcyclohexanecarbonyl] (1S,3R)-3-methylcyclohexane-1-carboxylate
CID 98119844
1-methyl-3-(3-methylbut-3-en-2-yl)cyclohexane
CID 139213261
(1R)-1,3-dimethylcyclohexane
CID 12594306
N-(4-methoxyphenyl)-3-methylcyclohexane-1-carboxamide
CID 129215411

Frequently Asked Questions

What is the IUPAC name of 1-[(2E,4Z)-6-methoxy-4-methylhepta-2,4,6-trien-2-yl]-3-methylcyclohexane?
The IUPAC name of 1-[(2E,4Z)-6-methoxy-4-methylhepta-2,4,6-trien-2-yl]-3-methylcyclohexane (CID 143703955) is 1-[(2E,4Z)-6-methoxy-4-methylhepta-2,4,6-trien-2-yl]-3-methylcyclohexane.
What is the SMILES notation for 1-[(2E,4Z)-6-methoxy-4-methylhepta-2,4,6-trien-2-yl]-3-methylcyclohexane?
The canonical SMILES for 1-[(2E,4Z)-6-methoxy-4-methylhepta-2,4,6-trien-2-yl]-3-methylcyclohexane is C=C(/C=C(C)\C=C(/C)C1CCCC(C)C1)OC.
What is the InChIKey of 1-[(2E,4Z)-6-methoxy-4-methylhepta-2,4,6-trien-2-yl]-3-methylcyclohexane?
The InChIKey is KPBNGPBGKNVONU-QWWBJACISA-N. The full InChI is InChI=1S/C16H26O/c1-12-7-6-8-16(11-12)14(3)9-13(2)10-15(4)17-5/h9-10,12,16H,4,6-8,11H2,1-3,5H3/b13-10-,14-9+.
What are the key properties of 1-[(2E,4Z)-6-methoxy-4-methylhepta-2,4,6-trien-2-yl]-3-methylcyclohexane?
1-[(2E,4Z)-6-methoxy-4-methylhepta-2,4,6-trien-2-yl]-3-methylcyclohexane has a molecular weight of 234.38 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E,4Z)-6-methoxy-4-methylhepta-2,4,6-trien-2-yl]-3-methylcyclohexane is sourced from PubChem (CID 143703955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).