2-[(2S)-hex-5-en-2-yl]propanedioic acid

C9H14O4 — CID 172869361

IUPAC2-[(2S)-hex-5-en-2-yl]propanedioic acid
SMILESC=CCC[C@H](C)C(C(=O)O)C(=O)O
InChIInChI=1S/C9H14O4/c1-3-4-5-6(2)7(8(10)11)9(12)13/h3,6-7H,1,4-5H2,2H3,(H,10,11)(H,12,13)/t6-/m0/s1
InChIKeyHKKYSCRLBMTMDB-LURJTMIESA-N
MW186.21 g/mol
LogP1.37
Rot. Bonds6

About 2-[(2S)-hex-5-en-2-yl]propanedioic acid

2-[(2S)-hex-5-en-2-yl]propanedioic acid (PubChem CID 172869361) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is 2-[(2S)-hex-5-en-2-yl]propanedioic acid.

Molecular Properties

Compound Name2-[(2S)-hex-5-en-2-yl]propanedioic acid
PubChem CID172869361
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name2-[(2S)-hex-5-en-2-yl]propanedioic acid
SMILESC=CCC[C@H](C)C(C(=O)O)C(=O)O
InChIInChI=1S/C9H14O4/c1-3-4-5-6(2)7(8(10)11)9(12)13/h3,6-7H,1,4-5H2,2H3,(H,10,11)(H,12,13)/t6-/m0/s1
InChIKeyHKKYSCRLBMTMDB-LURJTMIESA-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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

CID 59967782
CID 59967782
2-pentan-2-ylpropanedioic acid
CID 11469359
(2S)-2-ethenylhex-5-enoic acid
CID 91757260
(2R)-2-ethenylhex-5-enoic acid
CID 91757207
benzene;2-but-3-enylpropanedioic acid
CID 174917168
(3S)-3-methylhept-6-enoic acid
CID 11815469
2-acetylhept-6-enoic acid
CID 14867645
2-butan-2-ylhept-6-enoic acid
CID 142563847
(2R)-2-methylnon-8-enoic acid
CID 129385535
(2S,3S)-3-methylhept-6-ene-1,2-diol
CID 102243304
2-[(2R)-butan-2-yl]propanedioic acid
CID 51381327
2-(methoxymethyl)hex-5-enoic acid
CID 146545630

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-hex-5-en-2-yl]propanedioic acid?
The IUPAC name of 2-[(2S)-hex-5-en-2-yl]propanedioic acid (CID 172869361) is 2-[(2S)-hex-5-en-2-yl]propanedioic acid.
What is the SMILES notation for 2-[(2S)-hex-5-en-2-yl]propanedioic acid?
The canonical SMILES for 2-[(2S)-hex-5-en-2-yl]propanedioic acid is C=CCC[C@H](C)C(C(=O)O)C(=O)O.
What is the InChIKey of 2-[(2S)-hex-5-en-2-yl]propanedioic acid?
The InChIKey is HKKYSCRLBMTMDB-LURJTMIESA-N. The full InChI is InChI=1S/C9H14O4/c1-3-4-5-6(2)7(8(10)11)9(12)13/h3,6-7H,1,4-5H2,2H3,(H,10,11)(H,12,13)/t6-/m0/s1.
What are the key properties of 2-[(2S)-hex-5-en-2-yl]propanedioic acid?
2-[(2S)-hex-5-en-2-yl]propanedioic 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-[(2S)-hex-5-en-2-yl]propanedioic acid is sourced from PubChem (CID 172869361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).