4-O-(3,5-dimethylcyclohexyl) 1-O-(4-methylpentyl) (E)-but-2-enedioate

C18H30O4 — CID 91700610

IUPAC4-O-(3,5-dimethylcyclohexyl) 1-O-(4-methylpentyl) (E)-but-2-enedioate
SMILESCC(C)CCCOC(=O)/C=C/C(=O)OC1CC(C)CC(C)C1
InChIInChI=1S/C18H30O4/c1-13(2)6-5-9-21-17(19)7-8-18(20)22-16-11-14(3)10-15(4)12-16/h7-8,13-16H,5-6,9-12H2,1-4H3/b8-7+
InChIKeyOWKOVQMZXWOUBO-BQYQJAHWSA-N
MW310.43 g/mol
LogP3.89
Rot. Bonds7

About 4-O-(3,5-dimethylcyclohexyl) 1-O-(4-methylpentyl) (E)-but-2-enedioate

4-O-(3,5-dimethylcyclohexyl) 1-O-(4-methylpentyl) (E)-but-2-enedioate (PubChem CID 91700610) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is 4-O-(3,5-dimethylcyclohexyl) 1-O-(4-methylpentyl) (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-(3,5-dimethylcyclohexyl) 1-O-(4-methylpentyl) (E)-but-2-enedioate
PubChem CID91700610
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Name4-O-(3,5-dimethylcyclohexyl) 1-O-(4-methylpentyl) (E)-but-2-enedioate
SMILESCC(C)CCCOC(=O)/C=C/C(=O)OC1CC(C)CC(C)C1
InChIInChI=1S/C18H30O4/c1-13(2)6-5-9-21-17(19)7-8-18(20)22-16-11-14(3)10-15(4)12-16/h7-8,13-16H,5-6,9-12H2,1-4H3/b8-7+
InChIKeyOWKOVQMZXWOUBO-BQYQJAHWSA-N
XLogP3.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-O-(3,5-dimethylcyclohexyl) 1-O-(4-methylpentyl) (E)-but-2-enedioate with MolForge

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Related Compounds

bis(3,5-dimethylcyclohexyl) (Z)-but-2-enedioate
CID 154928944
bis(11-methyldodecyl) (E)-but-2-enedioate
CID 6366102
4-O-(2-methylcyclohexyl) 1-O-(4-methylpentyl) (E)-but-2-enedioate
CID 91700771
1-O-(8-chlorooctyl) 4-O-(4-methylpentyl) (E)-but-2-enedioate
CID 91698433
(Z)-4-(9-methyldecoxy)-4-oxobut-2-enoic acid
CID 156869843
(Z)-4-(12-methyltridecoxy)-4-oxobut-2-enoic acid
CID 156869837
4-O-(cyclopentylmethyl) 1-O-(4-methylpentyl) (E)-but-2-enedioate
CID 91698443
(3,5,7-trimethylcyclooctyl) (E)-but-2-enoate
CID 156697946
1-O-(6-methylheptyl) 4-O-(2-sulfanylethyl) (Z)-but-2-enedioate
CID 88760304
4-O-(2,4-dimethylpentan-3-yl) 1-O-(4-methylpentyl) (E)-but-2-enedioate
CID 91728091
bis(4,4-dihydroxybutyl) (E)-but-2-enedioate
CID 88609107
2,4,5-tris(10-methylundecoxycarbonyl)cyclohexane-1-carboxylic acid
CID 23444148

Frequently Asked Questions

What is the IUPAC name of 4-O-(3,5-dimethylcyclohexyl) 1-O-(4-methylpentyl) (E)-but-2-enedioate?
The IUPAC name of 4-O-(3,5-dimethylcyclohexyl) 1-O-(4-methylpentyl) (E)-but-2-enedioate (CID 91700610) is 4-O-(3,5-dimethylcyclohexyl) 1-O-(4-methylpentyl) (E)-but-2-enedioate.
What is the SMILES notation for 4-O-(3,5-dimethylcyclohexyl) 1-O-(4-methylpentyl) (E)-but-2-enedioate?
The canonical SMILES for 4-O-(3,5-dimethylcyclohexyl) 1-O-(4-methylpentyl) (E)-but-2-enedioate is CC(C)CCCOC(=O)/C=C/C(=O)OC1CC(C)CC(C)C1.
What is the InChIKey of 4-O-(3,5-dimethylcyclohexyl) 1-O-(4-methylpentyl) (E)-but-2-enedioate?
The InChIKey is OWKOVQMZXWOUBO-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H30O4/c1-13(2)6-5-9-21-17(19)7-8-18(20)22-16-11-14(3)10-15(4)12-16/h7-8,13-16H,5-6,9-12H2,1-4H3/b8-7+.
What are the key properties of 4-O-(3,5-dimethylcyclohexyl) 1-O-(4-methylpentyl) (E)-but-2-enedioate?
4-O-(3,5-dimethylcyclohexyl) 1-O-(4-methylpentyl) (E)-but-2-enedioate has a molecular weight of 310.43 g/mol, XLogP of 3.89, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(3,5-dimethylcyclohexyl) 1-O-(4-methylpentyl) (E)-but-2-enedioate is sourced from PubChem (CID 91700610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).