methyl 3-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-ene-1-carboxylate

C38H60O4 — CID 161325290

IUPACmethyl 3-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1CCC=C(CC/C=C(\C)CCC=C(C)C)C1.COC(=O)C1CCC=C(CC/C=C(\C)CCC=C(C)C)C1
InChIInChI=1S/2C19H30O2/c2*1-15(2)8-5-9-16(3)10-6-11-17-12-7-13-18(14-17)19(20)21-4/h2*8,10,12,18H,5-7,9,11,13-14H2,1-4H3/b2*16-10+
InChIKeyVKRMTKOTPKSAOQ-UDGBXGIMSA-N
MW580.89 g/mol
LogP10.72
Rot. Bonds14

About methyl 3-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-ene-1-carboxylate

methyl 3-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-ene-1-carboxylate (PubChem CID 161325290) has the molecular formula C38H60O4 and a molecular weight of 580.89 g/mol. Its IUPAC name is methyl 3-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-ene-1-carboxylate
PubChem CID161325290
Molecular FormulaC38H60O4
Molecular Weight580.89 g/mol
Exact Mass580.45
IUPAC Namemethyl 3-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1CCC=C(CC/C=C(\C)CCC=C(C)C)C1.COC(=O)C1CCC=C(CC/C=C(\C)CCC=C(C)C)C1
InChIInChI=1S/2C19H30O2/c2*1-15(2)8-5-9-16(3)10-6-11-17-12-7-13-18(14-17)19(20)21-4/h2*8,10,12,18H,5-7,9,11,13-14H2,1-4H3/b2*16-10+
InChIKeyVKRMTKOTPKSAOQ-UDGBXGIMSA-N
XLogP10.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.89
LogP ≤ 510.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-ene-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl (1R,6S)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-methylcyclohex-3-ene-1-carboxylate
CID 138726323
methyl 4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methoxycyclohex-3-ene-1-carboxylate
CID 10639444
1-[(1S)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-en-1-yl]-2,4,5-trimethoxybenzene
CID 102299757
(6E)-2,6-dimethyl-10-methylidenedodeca-2,6-diene;3-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-ene-1-carbaldehyde
CID 162436720
dimethyl 4-(4-methylocta-3,7-dienyl)cyclohex-4-ene-1,2-dicarboxylate
CID 123926902
2-[2-(2-ethoxyethoxy)ethoxy]ethyl 4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-ene-1-carboxylate
CID 88925503
dibutyl (1R,2S)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-4-ene-1,2-dicarboxylate
CID 90326837
dimethyl (1S)-3-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-5-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-4-ene-1,2-dicarboxylate
CID 166933300
[(1S)-1-[(1R)-3-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]ethyl] acetate
CID 93485599
3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,5-dihydrothiophene 1,1-dioxide
CID 164597144
(4S)-1-[(3E)-4,8-dimethylnona-3,7-dienyl]-4-methylcyclohexene
CID 169000974
methyl 2-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-[hydroxy(methoxy)methyl]cyclohex-3-ene-1-carboxylate
CID 166933302

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl 3-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-ene-1-carboxylate (CID 161325290) is methyl 3-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl 3-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl 3-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-ene-1-carboxylate is COC(=O)C1CCC=C(CC/C=C(\C)CCC=C(C)C)C1.COC(=O)C1CCC=C(CC/C=C(\C)CCC=C(C)C)C1.
What is the InChIKey of methyl 3-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-ene-1-carboxylate?
The InChIKey is VKRMTKOTPKSAOQ-UDGBXGIMSA-N. The full InChI is InChI=1S/2C19H30O2/c2*1-15(2)8-5-9-16(3)10-6-11-17-12-7-13-18(14-17)19(20)21-4/h2*8,10,12,18H,5-7,9,11,13-14H2,1-4H3/b2*16-10+.
What are the key properties of methyl 3-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-ene-1-carboxylate?
methyl 3-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-ene-1-carboxylate has a molecular weight of 580.89 g/mol, XLogP of 10.72, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 161325290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).