4-O-(2,4-dimethylpentan-3-yl) 1-O-(4-methylpentyl) (E)-but-2-enedioate

C17H30O4 — CID 91728091

IUPAC4-O-(2,4-dimethylpentan-3-yl) 1-O-(4-methylpentyl) (E)-but-2-enedioate
SMILESCC(C)CCCOC(=O)/C=C/C(=O)OC(C(C)C)C(C)C
InChIInChI=1S/C17H30O4/c1-12(2)8-7-11-20-15(18)9-10-16(19)21-17(13(3)4)14(5)6/h9-10,12-14,17H,7-8,11H2,1-6H3/b10-9+
InChIKeyNWCXINUHLFDREU-MDZDMXLPSA-N
MW298.42 g/mol
LogP3.75
Rot. Bonds9

About 4-O-(2,4-dimethylpentan-3-yl) 1-O-(4-methylpentyl) (E)-but-2-enedioate

4-O-(2,4-dimethylpentan-3-yl) 1-O-(4-methylpentyl) (E)-but-2-enedioate (PubChem CID 91728091) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is 4-O-(2,4-dimethylpentan-3-yl) 1-O-(4-methylpentyl) (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-(2,4-dimethylpentan-3-yl) 1-O-(4-methylpentyl) (E)-but-2-enedioate
PubChem CID91728091
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Name4-O-(2,4-dimethylpentan-3-yl) 1-O-(4-methylpentyl) (E)-but-2-enedioate
SMILESCC(C)CCCOC(=O)/C=C/C(=O)OC(C(C)C)C(C)C
InChIInChI=1S/C17H30O4/c1-12(2)8-7-11-20-15(18)9-10-16(19)21-17(13(3)4)14(5)6/h9-10,12-14,17H,7-8,11H2,1-6H3/b10-9+
InChIKeyNWCXINUHLFDREU-MDZDMXLPSA-N
XLogP3.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 53.75
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

bis(11-methyldodecyl) (E)-but-2-enedioate
CID 6366102
4-O-heptan-2-yl 1-O-(4-methylpentyl) (E)-but-2-enedioate
CID 91701238
1-O-(8-chlorooctyl) 4-O-(4-methylpentyl) (E)-but-2-enedioate
CID 91698433
(Z)-4-(12-methyltridecoxy)-4-oxobut-2-enoic acid
CID 156869837
(Z)-4-(9-methyldecoxy)-4-oxobut-2-enoic acid
CID 156869843
1-O-(6-methylheptyl) 4-O-(2-sulfanylethyl) (Z)-but-2-enedioate
CID 88760304
4-O-(cyclopentylmethyl) 1-O-(4-methylpentyl) (E)-but-2-enedioate
CID 91698443
1-O-(4-methylpentyl) 4-O-(2-methylphenyl) (E)-but-2-enedioate
CID 91698701
4-O-[(4-methoxyphenyl)methyl] 1-O-(4-methylpentyl) (E)-but-2-enedioate
CID 91715760
bis(4-ethylhexyl) (E)-but-2-enedioate
CID 141414429
bis(4,4-dihydroxybutyl) (E)-but-2-enedioate
CID 88609107
4-O-(3,5-dimethylcyclohexyl) 1-O-(4-methylpentyl) (E)-but-2-enedioate
CID 91700610

Frequently Asked Questions

What is the IUPAC name of 4-O-(2,4-dimethylpentan-3-yl) 1-O-(4-methylpentyl) (E)-but-2-enedioate?
The IUPAC name of 4-O-(2,4-dimethylpentan-3-yl) 1-O-(4-methylpentyl) (E)-but-2-enedioate (CID 91728091) is 4-O-(2,4-dimethylpentan-3-yl) 1-O-(4-methylpentyl) (E)-but-2-enedioate.
What is the SMILES notation for 4-O-(2,4-dimethylpentan-3-yl) 1-O-(4-methylpentyl) (E)-but-2-enedioate?
The canonical SMILES for 4-O-(2,4-dimethylpentan-3-yl) 1-O-(4-methylpentyl) (E)-but-2-enedioate is CC(C)CCCOC(=O)/C=C/C(=O)OC(C(C)C)C(C)C.
What is the InChIKey of 4-O-(2,4-dimethylpentan-3-yl) 1-O-(4-methylpentyl) (E)-but-2-enedioate?
The InChIKey is NWCXINUHLFDREU-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H30O4/c1-12(2)8-7-11-20-15(18)9-10-16(19)21-17(13(3)4)14(5)6/h9-10,12-14,17H,7-8,11H2,1-6H3/b10-9+.
What are the key properties of 4-O-(2,4-dimethylpentan-3-yl) 1-O-(4-methylpentyl) (E)-but-2-enedioate?
4-O-(2,4-dimethylpentan-3-yl) 1-O-(4-methylpentyl) (E)-but-2-enedioate has a molecular weight of 298.42 g/mol, XLogP of 3.75, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2,4-dimethylpentan-3-yl) 1-O-(4-methylpentyl) (E)-but-2-enedioate is sourced from PubChem (CID 91728091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).