2-ethenyl-4-methylhexanedioic acid

C9H14O4 — CID 57311448

IUPAC2-ethenyl-4-methylhexanedioic acid
SMILESC=CC(CC(C)CC(=O)O)C(=O)O
InChIInChI=1S/C9H14O4/c1-3-7(9(12)13)4-6(2)5-8(10)11/h3,6-7H,1,4-5H2,2H3,(H,10,11)(H,12,13)
InChIKeyHRLAGUPDSIWYRR-UHFFFAOYSA-N
MW186.21 g/mol
LogP1.37
Rot. Bonds6

About 2-ethenyl-4-methylhexanedioic acid

2-ethenyl-4-methylhexanedioic acid (PubChem CID 57311448) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is 2-ethenyl-4-methylhexanedioic acid.

Molecular Properties

Compound Name2-ethenyl-4-methylhexanedioic acid
PubChem CID57311448
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name2-ethenyl-4-methylhexanedioic acid
SMILESC=CC(CC(C)CC(=O)O)C(=O)O
InChIInChI=1S/C9H14O4/c1-3-7(9(12)13)4-6(2)5-8(10)11/h3,6-7H,1,4-5H2,2H3,(H,10,11)(H,12,13)
InChIKeyHRLAGUPDSIWYRR-UHFFFAOYSA-N
XLogP1.37
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
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

(3S)-3-methylhept-6-enoic acid
CID 11815469
3-carbonochloridoylpent-4-enoic acid
CID 174682781
2-ethenyl-6-methylheptanoic acid
CID 23167196
strontium;hydride;3-methylpentanedioic acid
CID 173490798
3-ethoxycarbonylpent-4-enoic acid
CID 174635447
5-hydroxy-3-methylheptanoic acid
CID 143025483
5-methoxy-3-methylhexanoic acid
CID 150312715
(3S,5R)-3,5-dimethyloctanoic acid
CID 175942531
(4R,6S)-4,6-dimethyloct-7-en-2-one
CID 59788969
2-[(dimethylamino)methyl]-4-methylhexanedioic acid
CID 57117871
(2S)-2-ethenylhex-5-enoic acid
CID 91757260
(2R)-2-ethenylhex-5-enoic acid
CID 91757207

Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-4-methylhexanedioic acid?
The IUPAC name of 2-ethenyl-4-methylhexanedioic acid (CID 57311448) is 2-ethenyl-4-methylhexanedioic acid.
What is the SMILES notation for 2-ethenyl-4-methylhexanedioic acid?
The canonical SMILES for 2-ethenyl-4-methylhexanedioic acid is C=CC(CC(C)CC(=O)O)C(=O)O.
What is the InChIKey of 2-ethenyl-4-methylhexanedioic acid?
The InChIKey is HRLAGUPDSIWYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-3-7(9(12)13)4-6(2)5-8(10)11/h3,6-7H,1,4-5H2,2H3,(H,10,11)(H,12,13).
What are the key properties of 2-ethenyl-4-methylhexanedioic acid?
2-ethenyl-4-methylhexanedioic acid has a molecular weight of 186.21 g/mol, XLogP of 1.37, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-4-methylhexanedioic acid is sourced from PubChem (CID 57311448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).