(3S)-3-methylpent-4-enoic acid

C6H10O2 — CID 10964448

IUPAC(3S)-3-methylpent-4-enoic acid
SMILESC=C[C@@H](C)CC(=O)O
InChIInChI=1S/C6H10O2/c1-3-5(2)4-6(7)8/h3,5H,1,4H2,2H3,(H,7,8)/t5-/m1/s1
InChIKeyQNPZXLANENFTFK-RXMQYKEDSA-N
MW114.14 g/mol
LogP1.28
Rot. Bonds3

About (3S)-3-methylpent-4-enoic acid

(3S)-3-methylpent-4-enoic acid (PubChem CID 10964448) has the molecular formula C6H10O2 and a molecular weight of 114.14 g/mol. Its IUPAC name is (3S)-3-methylpent-4-enoic acid.

Molecular Properties

Compound Name(3S)-3-methylpent-4-enoic acid
PubChem CID10964448
Molecular FormulaC6H10O2
Molecular Weight114.14 g/mol
Exact Mass114.07
IUPAC Name(3S)-3-methylpent-4-enoic acid
SMILESC=C[C@@H](C)CC(=O)O
InChIInChI=1S/C6H10O2/c1-3-5(2)4-6(7)8/h3,5H,1,4H2,2H3,(H,7,8)/t5-/m1/s1
InChIKeyQNPZXLANENFTFK-RXMQYKEDSA-N
XLogP1.28
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.14
LogP ≤ 51.28
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 (3S)-3-methylpent-4-enoic acid?
The IUPAC name of (3S)-3-methylpent-4-enoic acid (CID 10964448) is (3S)-3-methylpent-4-enoic acid.
What is the SMILES notation for (3S)-3-methylpent-4-enoic acid?
The canonical SMILES for (3S)-3-methylpent-4-enoic acid is C=C[C@@H](C)CC(=O)O.
What is the InChIKey of (3S)-3-methylpent-4-enoic acid?
The InChIKey is QNPZXLANENFTFK-RXMQYKEDSA-N. The full InChI is InChI=1S/C6H10O2/c1-3-5(2)4-6(7)8/h3,5H,1,4H2,2H3,(H,7,8)/t5-/m1/s1.
What are the key properties of (3S)-3-methylpent-4-enoic acid?
(3S)-3-methylpent-4-enoic acid has a molecular weight of 114.14 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methylpent-4-enoic acid is sourced from PubChem (CID 10964448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).