(E)-2-(4-methylpentyl)but-2-enedioic acid

C10H16O4 — CID 88826565

IUPAC(E)-2-(4-methylpentyl)but-2-enedioic acid
SMILESCC(C)CCC/C(=C\C(=O)O)C(=O)O
InChIInChI=1S/C10H16O4/c1-7(2)4-3-5-8(10(13)14)6-9(11)12/h6-7H,3-5H2,1-2H3,(H,11,12)(H,13,14)/b8-6+
InChIKeyOLIJLWNFPOFKEW-SOFGYWHQSA-N
MW200.23 g/mol
LogP1.91
Rot. Bonds6

About (E)-2-(4-methylpentyl)but-2-enedioic acid

(E)-2-(4-methylpentyl)but-2-enedioic acid (PubChem CID 88826565) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is (E)-2-(4-methylpentyl)but-2-enedioic acid.

Molecular Properties

Compound Name(E)-2-(4-methylpentyl)but-2-enedioic acid
PubChem CID88826565
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name(E)-2-(4-methylpentyl)but-2-enedioic acid
SMILESCC(C)CCC/C(=C\C(=O)O)C(=O)O
InChIInChI=1S/C10H16O4/c1-7(2)4-3-5-8(10(13)14)6-9(11)12/h6-7H,3-5H2,1-2H3,(H,11,12)(H,13,14)/b8-6+
InChIKeyOLIJLWNFPOFKEW-SOFGYWHQSA-N
XLogP1.91
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(cyanomethylidene)-6-methylheptanoic acid
CID 54358129
(Z)-2-butylbut-2-enedioic acid;hydrate
CID 174840725
3,12-dimethyltridec-2-enoic acid
CID 54254777
germane;(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoic acid
CID 174380036
indigane;(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoic acid
CID 174327196
CID 170924185
CID 170924185
(E)-2-(3-trimethylsilylpropyl)but-2-enedioic acid
CID 87533904
lithium;(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoic acid;bromide
CID 174970117
(E)-3,6-dimethylhept-2-enoic acid
CID 21291054
sodium;(Z)-2-hexadecylbut-2-enedioic acid;hydride
CID 173462321
sodium;hydride;(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoic acid;zinc;hydrofluoride
CID 174346153
(Z)-2-(2-bromoethyl)but-2-enedioic acid
CID 19955329

Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-methylpentyl)but-2-enedioic acid?
The IUPAC name of (E)-2-(4-methylpentyl)but-2-enedioic acid (CID 88826565) is (E)-2-(4-methylpentyl)but-2-enedioic acid.
What is the SMILES notation for (E)-2-(4-methylpentyl)but-2-enedioic acid?
The canonical SMILES for (E)-2-(4-methylpentyl)but-2-enedioic acid is CC(C)CCC/C(=C\C(=O)O)C(=O)O.
What is the InChIKey of (E)-2-(4-methylpentyl)but-2-enedioic acid?
The InChIKey is OLIJLWNFPOFKEW-SOFGYWHQSA-N. The full InChI is InChI=1S/C10H16O4/c1-7(2)4-3-5-8(10(13)14)6-9(11)12/h6-7H,3-5H2,1-2H3,(H,11,12)(H,13,14)/b8-6+.
What are the key properties of (E)-2-(4-methylpentyl)but-2-enedioic acid?
(E)-2-(4-methylpentyl)but-2-enedioic acid has a molecular weight of 200.23 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-methylpentyl)but-2-enedioic acid is sourced from PubChem (CID 88826565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).