2-[(E)-but-1-enyl]-3-methylbutanedioic acid

C9H14O4 — CID 21482433

IUPAC2-[(E)-but-1-enyl]-3-methylbutanedioic acid
SMILESCC/C=C/C(C(=O)O)C(C)C(=O)O
InChIInChI=1S/C9H14O4/c1-3-4-5-7(9(12)13)6(2)8(10)11/h4-7H,3H2,1-2H3,(H,10,11)(H,12,13)/b5-4+
InChIKeyRGLNHRFMLRAMAV-SNAWJCMRSA-N
MW186.21 g/mol
LogP1.37
Rot. Bonds5

About 2-[(E)-but-1-enyl]-3-methylbutanedioic acid

2-[(E)-but-1-enyl]-3-methylbutanedioic acid (PubChem CID 21482433) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is 2-[(E)-but-1-enyl]-3-methylbutanedioic acid.

Molecular Properties

Compound Name2-[(E)-but-1-enyl]-3-methylbutanedioic acid
PubChem CID21482433
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name2-[(E)-but-1-enyl]-3-methylbutanedioic acid
SMILESCC/C=C/C(C(=O)O)C(C)C(=O)O
InChIInChI=1S/C9H14O4/c1-3-4-5-7(9(12)13)6(2)8(10)11/h4-7H,3H2,1-2H3,(H,10,11)(H,12,13)/b5-4+
InChIKeyRGLNHRFMLRAMAV-SNAWJCMRSA-N
XLogP1.37
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(Z)-but-1-enyl]propanedioic acid
CID 139985300
(E)-2-methylhex-3-enoic acid;pent-1-en-3-ol
CID 88686843
(E)-5-fluoro-2-propan-2-ylpent-3-enoic acid
CID 23462513
(E)-2-propylhex-3-enoic acid
CID 156873563
(E)-3,4-dimethyloct-5-enoic acid
CID 155168739
2-[(Z)-but-1-enyl]oct-5-enoic acid
CID 174237174
(E)-2-butylhex-3-enoic acid
CID 20517887
(Z)-2,3-dimethylnon-4-enoic acid
CID 87090108
acetic acid;(Z)-hex-3-ene
CID 87142970
(E)-3-methylhept-4-enoyl chloride
CID 19936104
methyl 2-methylhex-3-enoate
CID 544076
N-[(E,2S)-hex-3-en-2-yl]acetamide
CID 134947978

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-but-1-enyl]-3-methylbutanedioic acid?
The IUPAC name of 2-[(E)-but-1-enyl]-3-methylbutanedioic acid (CID 21482433) is 2-[(E)-but-1-enyl]-3-methylbutanedioic acid.
What is the SMILES notation for 2-[(E)-but-1-enyl]-3-methylbutanedioic acid?
The canonical SMILES for 2-[(E)-but-1-enyl]-3-methylbutanedioic acid is CC/C=C/C(C(=O)O)C(C)C(=O)O.
What is the InChIKey of 2-[(E)-but-1-enyl]-3-methylbutanedioic acid?
The InChIKey is RGLNHRFMLRAMAV-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H14O4/c1-3-4-5-7(9(12)13)6(2)8(10)11/h4-7H,3H2,1-2H3,(H,10,11)(H,12,13)/b5-4+.
What are the key properties of 2-[(E)-but-1-enyl]-3-methylbutanedioic acid?
2-[(E)-but-1-enyl]-3-methylbutanedioic acid has a molecular weight of 186.21 g/mol, XLogP of 1.37, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-but-1-enyl]-3-methylbutanedioic acid is sourced from PubChem (CID 21482433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).