dibutyl (1R,2S)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-4-ene-1,2-dicarboxylate

C27H44O4 — CID 90326837

IUPACdibutyl (1R,2S)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-4-ene-1,2-dicarboxylate
SMILESCCCCOC(=O)[C@H]1CC(CC/C=C(\C)CCC=C(C)C)=CC[C@H]1C(=O)OCCCC
InChIInChI=1S/C27H44O4/c1-6-8-18-30-26(28)24-17-16-23(20-25(24)27(29)31-19-9-7-2)15-11-14-22(5)13-10-12-21(3)4/h12,14,16,24-25H,6-11,13,15,17-20H2,1-5H3/b22-14+/t24-,25+/m1/s1
InChIKeyMEABRIQQJJQTGQ-BGNTWFOQSA-N
MW432.65 g/mol
LogP7.10
Rot. Bonds14

About dibutyl (1R,2S)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-4-ene-1,2-dicarboxylate

dibutyl (1R,2S)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-4-ene-1,2-dicarboxylate (PubChem CID 90326837) has the molecular formula C27H44O4 and a molecular weight of 432.65 g/mol. Its IUPAC name is dibutyl (1R,2S)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-4-ene-1,2-dicarboxylate.

Molecular Properties

Compound Namedibutyl (1R,2S)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-4-ene-1,2-dicarboxylate
PubChem CID90326837
Molecular FormulaC27H44O4
Molecular Weight432.65 g/mol
Exact Mass432.32
IUPAC Namedibutyl (1R,2S)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-4-ene-1,2-dicarboxylate
SMILESCCCCOC(=O)[C@H]1CC(CC/C=C(\C)CCC=C(C)C)=CC[C@H]1C(=O)OCCCC
InChIInChI=1S/C27H44O4/c1-6-8-18-30-26(28)24-17-16-23(20-25(24)27(29)31-19-9-7-2)15-11-14-22(5)13-10-12-21(3)4/h12,14,16,24-25H,6-11,13,15,17-20H2,1-5H3/b22-14+/t24-,25+/m1/s1
InChIKeyMEABRIQQJJQTGQ-BGNTWFOQSA-N
XLogP7.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.65
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze dibutyl (1R,2S)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-4-ene-1,2-dicarboxylate 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
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
methyl 3-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-ene-1-carboxylate
CID 161325290
diheptyl 4-methylcyclohex-4-ene-1,2-dicarboxylate
CID 66938185
(4S)-1-[(3E)-4,8-dimethylnona-3,7-dienyl]-4-methylcyclohexene
CID 169000974
2-[2-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohexanecarbonyl]oxyethyl-methylamino]ethyl 4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-ene-1-carboxylate
CID 170059840
3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,5-dihydrothiophene 1,1-dioxide
CID 164597144
methyl 4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methoxycyclohex-3-ene-1-carboxylate
CID 10639444
1-O-pentyl 4-O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] butanedioate
CID 118506626
dimethyl (Z)-but-2-enedioate;dimethyl 4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-4-ene-1,2-dicarboxylate;bis((6E)-7,11-dimethyl-3-methylidenedodeca-1,6,10-triene);5-[(3E)-4,8-dimethylnona-3,7-dienyl]-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione;4-[(3E)-4,8-dimethylnona-3,7-dienyl]-1-N,1-N,2-N,2-N-tetramethylcyclohex-4-ene-1,2-dicarboxamide;furan-2,5-dione
CID 160970486
1-O-butyl 4-O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] butanedioate;1-O-pentyl 4-O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] butanedioate;1-O-propyl 4-O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] butanedioate
CID 161328347

Frequently Asked Questions

What is the IUPAC name of dibutyl (1R,2S)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-4-ene-1,2-dicarboxylate?
The IUPAC name of dibutyl (1R,2S)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-4-ene-1,2-dicarboxylate (CID 90326837) is dibutyl (1R,2S)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-4-ene-1,2-dicarboxylate.
What is the SMILES notation for dibutyl (1R,2S)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-4-ene-1,2-dicarboxylate?
The canonical SMILES for dibutyl (1R,2S)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-4-ene-1,2-dicarboxylate is CCCCOC(=O)[C@H]1CC(CC/C=C(\C)CCC=C(C)C)=CC[C@H]1C(=O)OCCCC.
What is the InChIKey of dibutyl (1R,2S)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-4-ene-1,2-dicarboxylate?
The InChIKey is MEABRIQQJJQTGQ-BGNTWFOQSA-N. The full InChI is InChI=1S/C27H44O4/c1-6-8-18-30-26(28)24-17-16-23(20-25(24)27(29)31-19-9-7-2)15-11-14-22(5)13-10-12-21(3)4/h12,14,16,24-25H,6-11,13,15,17-20H2,1-5H3/b22-14+/t24-,25+/m1/s1.
What are the key properties of dibutyl (1R,2S)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-4-ene-1,2-dicarboxylate?
dibutyl (1R,2S)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-4-ene-1,2-dicarboxylate has a molecular weight of 432.65 g/mol, XLogP of 7.10, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl (1R,2S)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-4-ene-1,2-dicarboxylate is sourced from PubChem (CID 90326837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).