(2R,3R)-2-ethenyl-3-hydroxy-5-methylhex-4-enoic acid

C9H14O3 — CID 11052073

IUPAC(2R,3R)-2-ethenyl-3-hydroxy-5-methylhex-4-enoic acid
SMILESC=C[C@@H](C(=O)O)[C@H](O)C=C(C)C
InChIInChI=1S/C9H14O3/c1-4-7(9(11)12)8(10)5-6(2)3/h4-5,7-8,10H,1H2,2-3H3,(H,11,12)/t7-,8-/m1/s1
InChIKeyVEXDGQBZXUVQSW-HTQZYQBOSA-N
MW170.21 g/mol
LogP1.20
Rot. Bonds4

About (2R,3R)-2-ethenyl-3-hydroxy-5-methylhex-4-enoic acid

(2R,3R)-2-ethenyl-3-hydroxy-5-methylhex-4-enoic acid (PubChem CID 11052073) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (2R,3R)-2-ethenyl-3-hydroxy-5-methylhex-4-enoic acid.

Molecular Properties

Compound Name(2R,3R)-2-ethenyl-3-hydroxy-5-methylhex-4-enoic acid
PubChem CID11052073
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(2R,3R)-2-ethenyl-3-hydroxy-5-methylhex-4-enoic acid
SMILESC=C[C@@H](C(=O)O)[C@H](O)C=C(C)C
InChIInChI=1S/C9H14O3/c1-4-7(9(11)12)8(10)5-6(2)3/h4-5,7-8,10H,1H2,2-3H3,(H,11,12)/t7-,8-/m1/s1
InChIKeyVEXDGQBZXUVQSW-HTQZYQBOSA-N
XLogP1.20
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.20
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-(1-methoxyethyl)but-3-enoic acid
CID 20505768
2-ethenyl-3-sulfanylpent-4-enoic acid
CID 173405188
2,4-dimethylpent-3-enoic acid;hydrochloride
CID 175476530
3-propan-2-ylpent-4-en-2-one
CID 87502866
4-hydroxy-3-methylhex-5-en-2-one
CID 18338976
2,3-dihydroxybutanedioic acid;prop-1-ene
CID 172844787
(2R,3S)-3-hydroxy-2-propylpent-4-enoic acid
CID 135047760
2-formylbut-3-enoic acid
CID 87992568
1,1-dihydroxypropan-2-one;prop-2-enoic acid
CID 159954546
(6S,7R)-6,7-dihydroxynon-8-en-2-one
CID 59003863
CID 11226237
CID 11226237
2,6-dimethylocta-2,7-dien-4-ol
CID 15596211

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-ethenyl-3-hydroxy-5-methylhex-4-enoic acid?
The IUPAC name of (2R,3R)-2-ethenyl-3-hydroxy-5-methylhex-4-enoic acid (CID 11052073) is (2R,3R)-2-ethenyl-3-hydroxy-5-methylhex-4-enoic acid.
What is the SMILES notation for (2R,3R)-2-ethenyl-3-hydroxy-5-methylhex-4-enoic acid?
The canonical SMILES for (2R,3R)-2-ethenyl-3-hydroxy-5-methylhex-4-enoic acid is C=C[C@@H](C(=O)O)[C@H](O)C=C(C)C.
What is the InChIKey of (2R,3R)-2-ethenyl-3-hydroxy-5-methylhex-4-enoic acid?
The InChIKey is VEXDGQBZXUVQSW-HTQZYQBOSA-N. The full InChI is InChI=1S/C9H14O3/c1-4-7(9(11)12)8(10)5-6(2)3/h4-5,7-8,10H,1H2,2-3H3,(H,11,12)/t7-,8-/m1/s1.
What are the key properties of (2R,3R)-2-ethenyl-3-hydroxy-5-methylhex-4-enoic acid?
(2R,3R)-2-ethenyl-3-hydroxy-5-methylhex-4-enoic acid has a molecular weight of 170.21 g/mol, XLogP of 1.20, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-ethenyl-3-hydroxy-5-methylhex-4-enoic acid is sourced from PubChem (CID 11052073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).