2-[(1E,3E)-5-methoxy-3-methylpenta-1,3-dienyl]-1,3,3-trimethylcyclohexene

C16H26O — CID 10331613

IUPAC2-[(1E,3E)-5-methoxy-3-methylpenta-1,3-dienyl]-1,3,3-trimethylcyclohexene
SMILESCOC/C=C(C)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C16H26O/c1-13(10-12-17-5)8-9-15-14(2)7-6-11-16(15,3)4/h8-10H,6-7,11-12H2,1-5H3/b9-8+,13-10+
InChIKeyKJMAKBQETSCZBJ-PEGOPYGQSA-N
MW234.38 g/mol
LogP4.66
Rot. Bonds4

About 2-[(1E,3E)-5-methoxy-3-methylpenta-1,3-dienyl]-1,3,3-trimethylcyclohexene

2-[(1E,3E)-5-methoxy-3-methylpenta-1,3-dienyl]-1,3,3-trimethylcyclohexene (PubChem CID 10331613) has the molecular formula C16H26O and a molecular weight of 234.38 g/mol. Its IUPAC name is 2-[(1E,3E)-5-methoxy-3-methylpenta-1,3-dienyl]-1,3,3-trimethylcyclohexene.

Molecular Properties

Compound Name2-[(1E,3E)-5-methoxy-3-methylpenta-1,3-dienyl]-1,3,3-trimethylcyclohexene
PubChem CID10331613
Molecular FormulaC16H26O
Molecular Weight234.38 g/mol
Exact Mass234.20
IUPAC Name2-[(1E,3E)-5-methoxy-3-methylpenta-1,3-dienyl]-1,3,3-trimethylcyclohexene
SMILESCOC/C=C(C)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C16H26O/c1-13(10-12-17-5)8-9-15-14(2)7-6-11-16(15,3)4/h8-10H,6-7,11-12H2,1-5H3/b9-8+,13-10+
InChIKeyKJMAKBQETSCZBJ-PEGOPYGQSA-N
XLogP4.66
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 ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl] acetate
CID 73097224
(2E,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)(1,2-13C2)penta-2,4-dien-1-ol
CID 10609084
[(2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] acetate
CID 10359171
[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] acetate
CID 5057
[(2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)(1,2,5,6-13C4)nona-2,4,6,8-tetraenyl] acetate
CID 10854046
1,3,3-trimethyl-2-[(1E,3E,6E)-3-methylocta-1,3,6-trienyl]cyclohexene
CID 91512898
2-(3,7-dimethyl-9-propoxynona-1,3,5,7-tetraenyl)-1,3,3-trimethylcyclohexene
CID 123878594
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
2-[11-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-3,7,10-trimethylundeca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene
CID 54011976
(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

Frequently Asked Questions

What is the IUPAC name of 2-[(1E,3E)-5-methoxy-3-methylpenta-1,3-dienyl]-1,3,3-trimethylcyclohexene?
The IUPAC name of 2-[(1E,3E)-5-methoxy-3-methylpenta-1,3-dienyl]-1,3,3-trimethylcyclohexene (CID 10331613) is 2-[(1E,3E)-5-methoxy-3-methylpenta-1,3-dienyl]-1,3,3-trimethylcyclohexene.
What is the SMILES notation for 2-[(1E,3E)-5-methoxy-3-methylpenta-1,3-dienyl]-1,3,3-trimethylcyclohexene?
The canonical SMILES for 2-[(1E,3E)-5-methoxy-3-methylpenta-1,3-dienyl]-1,3,3-trimethylcyclohexene is COC/C=C(C)/C=C/C1=C(C)CCCC1(C)C.
What is the InChIKey of 2-[(1E,3E)-5-methoxy-3-methylpenta-1,3-dienyl]-1,3,3-trimethylcyclohexene?
The InChIKey is KJMAKBQETSCZBJ-PEGOPYGQSA-N. The full InChI is InChI=1S/C16H26O/c1-13(10-12-17-5)8-9-15-14(2)7-6-11-16(15,3)4/h8-10H,6-7,11-12H2,1-5H3/b9-8+,13-10+.
What are the key properties of 2-[(1E,3E)-5-methoxy-3-methylpenta-1,3-dienyl]-1,3,3-trimethylcyclohexene?
2-[(1E,3E)-5-methoxy-3-methylpenta-1,3-dienyl]-1,3,3-trimethylcyclohexene has a molecular weight of 234.38 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E,3E)-5-methoxy-3-methylpenta-1,3-dienyl]-1,3,3-trimethylcyclohexene is sourced from PubChem (CID 10331613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).