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

C17H28O4 — CID 91700771

IUPAC4-O-(2-methylcyclohexyl) 1-O-(4-methylpentyl) (E)-but-2-enedioate
SMILESCC(C)CCCOC(=O)/C=C/C(=O)OC1CCCCC1C
InChIInChI=1S/C17H28O4/c1-13(2)7-6-12-20-16(18)10-11-17(19)21-15-9-5-4-8-14(15)3/h10-11,13-15H,4-9,12H2,1-3H3/b11-10+
InChIKeyMRKJBTWBKUFDTA-ZHACJKMWSA-N
MW296.41 g/mol
LogP3.64
Rot. Bonds7

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

4-O-(2-methylcyclohexyl) 1-O-(4-methylpentyl) (E)-but-2-enedioate (PubChem CID 91700771) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is 4-O-(2-methylcyclohexyl) 1-O-(4-methylpentyl) (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-(2-methylcyclohexyl) 1-O-(4-methylpentyl) (E)-but-2-enedioate
PubChem CID91700771
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Name4-O-(2-methylcyclohexyl) 1-O-(4-methylpentyl) (E)-but-2-enedioate
SMILESCC(C)CCCOC(=O)/C=C/C(=O)OC1CCCCC1C
InChIInChI=1S/C17H28O4/c1-13(2)7-6-12-20-16(18)10-11-17(19)21-15-9-5-4-8-14(15)3/h10-11,13-15H,4-9,12H2,1-3H3/b11-10+
InChIKeyMRKJBTWBKUFDTA-ZHACJKMWSA-N
XLogP3.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.64
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-(4-methylpentyl) (E)-but-2-enedioate
CID 91698443
4-O-(3,5-dimethylcyclohexyl) 1-O-(4-methylpentyl) (E)-but-2-enedioate
CID 91700610
[2-(4-methylpentoxycarbonyloxy)cyclohexyl] 4-methylpentyl carbonate
CID 23066370
(2-methylcyclohexyl) (E)-but-2-enoate
CID 130359128
bis(11-methyldodecyl) (E)-but-2-enedioate
CID 6366102
1-O-(8-chlorooctyl) 4-O-(4-methylpentyl) (E)-but-2-enedioate
CID 91698433
[2-(7-methyloctoxycarbonyloxy)cyclohexyl] 10-methylundecyl carbonate
CID 23066648
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
4-methylpentyl cyclopentanecarboxylate
CID 566242
(Z)-4-(12-methyltridecoxy)-4-oxobut-2-enoic acid
CID 156869837
(Z)-4-(9-methyldecoxy)-4-oxobut-2-enoic acid
CID 156869843

Frequently Asked Questions

What is the IUPAC name of 4-O-(2-methylcyclohexyl) 1-O-(4-methylpentyl) (E)-but-2-enedioate?
The IUPAC name of 4-O-(2-methylcyclohexyl) 1-O-(4-methylpentyl) (E)-but-2-enedioate (CID 91700771) is 4-O-(2-methylcyclohexyl) 1-O-(4-methylpentyl) (E)-but-2-enedioate.
What is the SMILES notation for 4-O-(2-methylcyclohexyl) 1-O-(4-methylpentyl) (E)-but-2-enedioate?
The canonical SMILES for 4-O-(2-methylcyclohexyl) 1-O-(4-methylpentyl) (E)-but-2-enedioate is CC(C)CCCOC(=O)/C=C/C(=O)OC1CCCCC1C.
What is the InChIKey of 4-O-(2-methylcyclohexyl) 1-O-(4-methylpentyl) (E)-but-2-enedioate?
The InChIKey is MRKJBTWBKUFDTA-ZHACJKMWSA-N. The full InChI is InChI=1S/C17H28O4/c1-13(2)7-6-12-20-16(18)10-11-17(19)21-15-9-5-4-8-14(15)3/h10-11,13-15H,4-9,12H2,1-3H3/b11-10+.
What are the key properties of 4-O-(2-methylcyclohexyl) 1-O-(4-methylpentyl) (E)-but-2-enedioate?
4-O-(2-methylcyclohexyl) 1-O-(4-methylpentyl) (E)-but-2-enedioate has a molecular weight of 296.41 g/mol, XLogP of 3.64, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2-methylcyclohexyl) 1-O-(4-methylpentyl) (E)-but-2-enedioate is sourced from PubChem (CID 91700771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).