2-hex-3-en-3-ylpropanedioic acid

C9H14O4 — CID 150181024

IUPAC2-hex-3-en-3-ylpropanedioic acid
SMILESCCC=C(CC)C(C(=O)O)C(=O)O
InChIInChI=1S/C9H14O4/c1-3-5-6(4-2)7(8(10)11)9(12)13/h5,7H,3-4H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyFLKUQJWAYXEKHV-UHFFFAOYSA-N
MW186.21 g/mol
LogP1.52
Rot. Bonds5

About 2-hex-3-en-3-ylpropanedioic acid

2-hex-3-en-3-ylpropanedioic acid (PubChem CID 150181024) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is 2-hex-3-en-3-ylpropanedioic acid.

Molecular Properties

Compound Name2-hex-3-en-3-ylpropanedioic acid
PubChem CID150181024
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name2-hex-3-en-3-ylpropanedioic acid
SMILESCCC=C(CC)C(C(=O)O)C(=O)O
InChIInChI=1S/C9H14O4/c1-3-5-6(4-2)7(8(10)11)9(12)13/h5,7H,3-4H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyFLKUQJWAYXEKHV-UHFFFAOYSA-N
XLogP1.52
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 ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(2-ethylpent-2-enoyl)propanedioic acid
CID 73413581
(1-acetyloxy-2-ethylpent-2-enyl) acetate
CID 123713583
4,6-diethyl-5-methyloct-3-ene
CID 123405562
dimethyl 2-hex-3-en-3-ylbutanedioate
CID 71422405
(Z)-2-(2-methylpropyl)pent-2-enoic acid
CID 18516543
[(E)-5-ethyl-4-methyloct-5-en-2-yl]phosphane
CID 155275044
acetic acid;azane;(E)-hex-3-en-3-ol
CID 173148729
2-hydroxypent-2-enoic acid
CID 20977155
2-methylpropanoic acid;propanoic acid;zirconium
CID 175540566
2-hydroxypropanoic acid;propanoic acid
CID 175004384
hex-3-en-3-yl hydrogen carbonate
CID 87144135
2-benzhydrylpent-2-en-1-ol
CID 154240876

Frequently Asked Questions

What is the IUPAC name of 2-hex-3-en-3-ylpropanedioic acid?
The IUPAC name of 2-hex-3-en-3-ylpropanedioic acid (CID 150181024) is 2-hex-3-en-3-ylpropanedioic acid.
What is the SMILES notation for 2-hex-3-en-3-ylpropanedioic acid?
The canonical SMILES for 2-hex-3-en-3-ylpropanedioic acid is CCC=C(CC)C(C(=O)O)C(=O)O.
What is the InChIKey of 2-hex-3-en-3-ylpropanedioic acid?
The InChIKey is FLKUQJWAYXEKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-3-5-6(4-2)7(8(10)11)9(12)13/h5,7H,3-4H2,1-2H3,(H,10,11)(H,12,13).
What are the key properties of 2-hex-3-en-3-ylpropanedioic acid?
2-hex-3-en-3-ylpropanedioic acid has a molecular weight of 186.21 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hex-3-en-3-ylpropanedioic acid is sourced from PubChem (CID 150181024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).