methyl (5E,9E)-11-cyclohexyl-6,10-dimethyl-2-methylideneundeca-5,9-dienoate

C21H34O2 — CID 155213089

IUPACmethyl (5E,9E)-11-cyclohexyl-6,10-dimethyl-2-methylideneundeca-5,9-dienoate
SMILESC=C(CC/C=C(\C)CC/C=C(\C)CC1CCCCC1)C(=O)OC
InChIInChI=1S/C21H34O2/c1-17(11-9-13-19(3)21(22)23-4)10-8-12-18(2)16-20-14-6-5-7-15-20/h11-12,20H,3,5-10,13-16H2,1-2,4H3/b17-11+,18-12+
InChIKeyMRVVNIARDROIJO-JYFOCSDGSA-N
MW318.50 g/mol
LogP6.14
Rot. Bonds9

About methyl (5E,9E)-11-cyclohexyl-6,10-dimethyl-2-methylideneundeca-5,9-dienoate

methyl (5E,9E)-11-cyclohexyl-6,10-dimethyl-2-methylideneundeca-5,9-dienoate (PubChem CID 155213089) has the molecular formula C21H34O2 and a molecular weight of 318.50 g/mol. Its IUPAC name is methyl (5E,9E)-11-cyclohexyl-6,10-dimethyl-2-methylideneundeca-5,9-dienoate.

Molecular Properties

Compound Namemethyl (5E,9E)-11-cyclohexyl-6,10-dimethyl-2-methylideneundeca-5,9-dienoate
PubChem CID155213089
Molecular FormulaC21H34O2
Molecular Weight318.50 g/mol
Exact Mass318.26
IUPAC Namemethyl (5E,9E)-11-cyclohexyl-6,10-dimethyl-2-methylideneundeca-5,9-dienoate
SMILESC=C(CC/C=C(\C)CC/C=C(\C)CC1CCCCC1)C(=O)OC
InChIInChI=1S/C21H34O2/c1-17(11-9-13-19(3)21(22)23-4)10-8-12-18(2)16-20-14-6-5-7-15-20/h11-12,20H,3,5-10,13-16H2,1-2,4H3/b17-11+,18-12+
InChIKeyMRVVNIARDROIJO-JYFOCSDGSA-N
XLogP6.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.50
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl (5E,9E)-11-cyclohexyl-6,10-dimethyl-2-methylideneundeca-5,9-dienoate with MolForge

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Related Compounds

methyl 4-cyclooctyl-2-methylbut-2-enoate;methyl 2-(cyclooctylmethyl)prop-2-enoate
CID 175495445
methyl (E)-6-cyclohexyl-2-methylhex-2-enoate
CID 11790851
[(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-yl] 2-cycloheptylacetate
CID 149399642
[(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-yl] 2-cyclohexylacetate
CID 148829427
[(E)-2-methylpent-2-enyl]cyclohexane
CID 143898911
methyl 2-methylidenehex-5-enoate
CID 12706152
methyl 8-bromo-2,6-dimethylocta-2,6-dienoate
CID 76842372
(5E,9E)-11-cyclobutyl-5,9-dimethylundeca-5,9-dien-2-one
CID 145113711
5-cyclobutyl-N-ethyl-4-methylpent-3-en-1-amine
CID 79598587
prop-1-en-2-yl 2-cyclohexylacetate
CID 57350090
1-cyclohexyl-5-methylhex-5-en-2-one
CID 58107373
methyl 4-cyclohexyl-2-oxobutanoate
CID 102124215

Frequently Asked Questions

What is the IUPAC name of methyl (5E,9E)-11-cyclohexyl-6,10-dimethyl-2-methylideneundeca-5,9-dienoate?
The IUPAC name of methyl (5E,9E)-11-cyclohexyl-6,10-dimethyl-2-methylideneundeca-5,9-dienoate (CID 155213089) is methyl (5E,9E)-11-cyclohexyl-6,10-dimethyl-2-methylideneundeca-5,9-dienoate.
What is the SMILES notation for methyl (5E,9E)-11-cyclohexyl-6,10-dimethyl-2-methylideneundeca-5,9-dienoate?
The canonical SMILES for methyl (5E,9E)-11-cyclohexyl-6,10-dimethyl-2-methylideneundeca-5,9-dienoate is C=C(CC/C=C(\C)CC/C=C(\C)CC1CCCCC1)C(=O)OC.
What is the InChIKey of methyl (5E,9E)-11-cyclohexyl-6,10-dimethyl-2-methylideneundeca-5,9-dienoate?
The InChIKey is MRVVNIARDROIJO-JYFOCSDGSA-N. The full InChI is InChI=1S/C21H34O2/c1-17(11-9-13-19(3)21(22)23-4)10-8-12-18(2)16-20-14-6-5-7-15-20/h11-12,20H,3,5-10,13-16H2,1-2,4H3/b17-11+,18-12+.
What are the key properties of methyl (5E,9E)-11-cyclohexyl-6,10-dimethyl-2-methylideneundeca-5,9-dienoate?
methyl (5E,9E)-11-cyclohexyl-6,10-dimethyl-2-methylideneundeca-5,9-dienoate has a molecular weight of 318.50 g/mol, XLogP of 6.14, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5E,9E)-11-cyclohexyl-6,10-dimethyl-2-methylideneundeca-5,9-dienoate is sourced from PubChem (CID 155213089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).