(2R,3S)-3-ethenyl-2-methylhexanoic acid

C9H16O2 — CID 101105350

IUPAC(2R,3S)-3-ethenyl-2-methylhexanoic acid
SMILESC=C[C@H](CCC)[C@@H](C)C(=O)O
InChIInChI=1S/C9H16O2/c1-4-6-8(5-2)7(3)9(10)11/h5,7-8H,2,4,6H2,1,3H3,(H,10,11)/t7-,8-/m1/s1
InChIKeyNYMXXBBCHOVJBL-HTQZYQBOSA-N
MW156.22 g/mol
LogP2.31
Rot. Bonds5

About (2R,3S)-3-ethenyl-2-methylhexanoic acid

(2R,3S)-3-ethenyl-2-methylhexanoic acid (PubChem CID 101105350) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is (2R,3S)-3-ethenyl-2-methylhexanoic acid.

Molecular Properties

Compound Name(2R,3S)-3-ethenyl-2-methylhexanoic acid
PubChem CID101105350
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name(2R,3S)-3-ethenyl-2-methylhexanoic acid
SMILESC=C[C@H](CCC)[C@@H](C)C(=O)O
InChIInChI=1S/C9H16O2/c1-4-6-8(5-2)7(3)9(10)11/h5,7-8H,2,4,6H2,1,3H3,(H,10,11)/t7-,8-/m1/s1
InChIKeyNYMXXBBCHOVJBL-HTQZYQBOSA-N
XLogP2.31
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-ethenyl-2-methylhexanoic acid?
The IUPAC name of (2R,3S)-3-ethenyl-2-methylhexanoic acid (CID 101105350) is (2R,3S)-3-ethenyl-2-methylhexanoic acid.
What is the SMILES notation for (2R,3S)-3-ethenyl-2-methylhexanoic acid?
The canonical SMILES for (2R,3S)-3-ethenyl-2-methylhexanoic acid is C=C[C@H](CCC)[C@@H](C)C(=O)O.
What is the InChIKey of (2R,3S)-3-ethenyl-2-methylhexanoic acid?
The InChIKey is NYMXXBBCHOVJBL-HTQZYQBOSA-N. The full InChI is InChI=1S/C9H16O2/c1-4-6-8(5-2)7(3)9(10)11/h5,7-8H,2,4,6H2,1,3H3,(H,10,11)/t7-,8-/m1/s1.
What are the key properties of (2R,3S)-3-ethenyl-2-methylhexanoic acid?
(2R,3S)-3-ethenyl-2-methylhexanoic acid has a molecular weight of 156.22 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-ethenyl-2-methylhexanoic acid is sourced from PubChem (CID 101105350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).