(3-methylcyclohex-2-en-1-yl) (3Z,4Z)-3-ethylidenehepta-4,6-dienoate

C16H22O2 — CID 146612512

IUPAC(3-methylcyclohex-2-en-1-yl) (3Z,4Z)-3-ethylidenehepta-4,6-dienoate
SMILESC=C/C=C\C(=C/C)CC(=O)OC1C=C(C)CCC1
InChIInChI=1S/C16H22O2/c1-4-6-9-14(5-2)12-16(17)18-15-10-7-8-13(3)11-15/h4-6,9,11,15H,1,7-8,10,12H2,2-3H3/b9-6-,14-5+
InChIKeyHXHCGBIHXRSZSD-WSHVSDRZSA-N
MW246.35 g/mol
LogP4.11
Rot. Bonds5

About (3-methylcyclohex-2-en-1-yl) (3Z,4Z)-3-ethylidenehepta-4,6-dienoate

(3-methylcyclohex-2-en-1-yl) (3Z,4Z)-3-ethylidenehepta-4,6-dienoate (PubChem CID 146612512) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is (3-methylcyclohex-2-en-1-yl) (3Z,4Z)-3-ethylidenehepta-4,6-dienoate.

Molecular Properties

Compound Name(3-methylcyclohex-2-en-1-yl) (3Z,4Z)-3-ethylidenehepta-4,6-dienoate
PubChem CID146612512
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name(3-methylcyclohex-2-en-1-yl) (3Z,4Z)-3-ethylidenehepta-4,6-dienoate
SMILESC=C/C=C\C(=C/C)CC(=O)OC1C=C(C)CCC1
InChIInChI=1S/C16H22O2/c1-4-6-9-14(5-2)12-16(17)18-15-10-7-8-13(3)11-15/h4-6,9,11,15H,1,7-8,10,12H2,2-3H3/b9-6-,14-5+
InChIKeyHXHCGBIHXRSZSD-WSHVSDRZSA-N
XLogP4.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-methylcyclohex-2-en-1-yl) (3Z,4Z)-3-ethylidenehepta-4,6-dienoate?
The IUPAC name of (3-methylcyclohex-2-en-1-yl) (3Z,4Z)-3-ethylidenehepta-4,6-dienoate (CID 146612512) is (3-methylcyclohex-2-en-1-yl) (3Z,4Z)-3-ethylidenehepta-4,6-dienoate.
What is the SMILES notation for (3-methylcyclohex-2-en-1-yl) (3Z,4Z)-3-ethylidenehepta-4,6-dienoate?
The canonical SMILES for (3-methylcyclohex-2-en-1-yl) (3Z,4Z)-3-ethylidenehepta-4,6-dienoate is C=C/C=C\C(=C/C)CC(=O)OC1C=C(C)CCC1.
What is the InChIKey of (3-methylcyclohex-2-en-1-yl) (3Z,4Z)-3-ethylidenehepta-4,6-dienoate?
The InChIKey is HXHCGBIHXRSZSD-WSHVSDRZSA-N. The full InChI is InChI=1S/C16H22O2/c1-4-6-9-14(5-2)12-16(17)18-15-10-7-8-13(3)11-15/h4-6,9,11,15H,1,7-8,10,12H2,2-3H3/b9-6-,14-5+.
What are the key properties of (3-methylcyclohex-2-en-1-yl) (3Z,4Z)-3-ethylidenehepta-4,6-dienoate?
(3-methylcyclohex-2-en-1-yl) (3Z,4Z)-3-ethylidenehepta-4,6-dienoate has a molecular weight of 246.35 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylcyclohex-2-en-1-yl) (3Z,4Z)-3-ethylidenehepta-4,6-dienoate is sourced from PubChem (CID 146612512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).