4-O-(cyclopentylmethyl) 1-O-(4-methylpentyl) (E)-but-2-enedioate

C16H26O4 — CID 91698443

IUPAC4-O-(cyclopentylmethyl) 1-O-(4-methylpentyl) (E)-but-2-enedioate
SMILESCC(C)CCCOC(=O)/C=C/C(=O)OCC1CCCC1
InChIInChI=1S/C16H26O4/c1-13(2)6-5-11-19-15(17)9-10-16(18)20-12-14-7-3-4-8-14/h9-10,13-14H,3-8,11-12H2,1-2H3/b10-9+
InChIKeyAHJRJRCJWGLQGT-MDZDMXLPSA-N
MW282.38 g/mol
LogP3.26
Rot. Bonds8

About 4-O-(cyclopentylmethyl) 1-O-(4-methylpentyl) (E)-but-2-enedioate

4-O-(cyclopentylmethyl) 1-O-(4-methylpentyl) (E)-but-2-enedioate (PubChem CID 91698443) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is 4-O-(cyclopentylmethyl) 1-O-(4-methylpentyl) (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-(cyclopentylmethyl) 1-O-(4-methylpentyl) (E)-but-2-enedioate
PubChem CID91698443
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name4-O-(cyclopentylmethyl) 1-O-(4-methylpentyl) (E)-but-2-enedioate
SMILESCC(C)CCCOC(=O)/C=C/C(=O)OCC1CCCC1
InChIInChI=1S/C16H26O4/c1-13(2)6-5-11-19-15(17)9-10-16(18)20-12-14-7-3-4-8-14/h9-10,13-14H,3-8,11-12H2,1-2H3/b10-9+
InChIKeyAHJRJRCJWGLQGT-MDZDMXLPSA-N
XLogP3.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.26
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'}

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Related Compounds

4-O-(cyclopentylmethyl) 1-O-nonyl (E)-but-2-enedioate
CID 91697871
4-O-(cyclohexylmethyl) 1-O-heptadecyl (E)-but-2-enedioate
CID 91700938
4-O-(cyclohexylmethyl) 1-O-(4-methylpentyl) butanedioate
CID 91701965
2-O-(cyclohexylmethyl) 1-O-(4-methylpentyl) cyclohexane-1,2-dicarboxylate
CID 91721825
6-O-(cyclohexylmethyl) 1-O-(4-methylpentyl) hexanedioate
CID 91713284
4-O-(2-methylcyclohexyl) 1-O-(4-methylpentyl) (E)-but-2-enedioate
CID 91700771
bis(11-methyldodecyl) (E)-but-2-enedioate
CID 6366102
1-O-(8-chlorooctyl) 4-O-(4-methylpentyl) (E)-but-2-enedioate
CID 91698433
4-O-(2,4-dimethylpentan-3-yl) 1-O-(4-methylpentyl) (E)-but-2-enedioate
CID 91728091
4-O-(3,5-dimethylcyclohexyl) 1-O-(4-methylpentyl) (E)-but-2-enedioate
CID 91700610
4-O-(cyclohexylmethyl) 1-O-(3-phenylpropyl) (E)-but-2-enedioate
CID 91710137
(Z)-4-(12-methyltridecoxy)-4-oxobut-2-enoic acid
CID 156869837

Frequently Asked Questions

What is the IUPAC name of 4-O-(cyclopentylmethyl) 1-O-(4-methylpentyl) (E)-but-2-enedioate?
The IUPAC name of 4-O-(cyclopentylmethyl) 1-O-(4-methylpentyl) (E)-but-2-enedioate (CID 91698443) is 4-O-(cyclopentylmethyl) 1-O-(4-methylpentyl) (E)-but-2-enedioate.
What is the SMILES notation for 4-O-(cyclopentylmethyl) 1-O-(4-methylpentyl) (E)-but-2-enedioate?
The canonical SMILES for 4-O-(cyclopentylmethyl) 1-O-(4-methylpentyl) (E)-but-2-enedioate is CC(C)CCCOC(=O)/C=C/C(=O)OCC1CCCC1.
What is the InChIKey of 4-O-(cyclopentylmethyl) 1-O-(4-methylpentyl) (E)-but-2-enedioate?
The InChIKey is AHJRJRCJWGLQGT-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H26O4/c1-13(2)6-5-11-19-15(17)9-10-16(18)20-12-14-7-3-4-8-14/h9-10,13-14H,3-8,11-12H2,1-2H3/b10-9+.
What are the key properties of 4-O-(cyclopentylmethyl) 1-O-(4-methylpentyl) (E)-but-2-enedioate?
4-O-(cyclopentylmethyl) 1-O-(4-methylpentyl) (E)-but-2-enedioate has a molecular weight of 282.38 g/mol, XLogP of 3.26, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(cyclopentylmethyl) 1-O-(4-methylpentyl) (E)-but-2-enedioate is sourced from PubChem (CID 91698443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).