(E)-3-methylhex-2-enoic acid

C7H12O2 — CID 6443739

IUPAC(E)-3-methylhex-2-enoic acid
SMILESCCC/C(C)=C/C(=O)O
InChIInChI=1S/C7H12O2/c1-3-4-6(2)5-7(8)9/h5H,3-4H2,1-2H3,(H,8,9)/b6-5+
InChIKeyNTWSIWWJPQHFTO-AATRIKPKSA-N
MW128.17 g/mol
LogP1.82
Rot. Bonds3

About (E)-3-methylhex-2-enoic acid

(E)-3-methylhex-2-enoic acid (PubChem CID 6443739) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is (E)-3-methylhex-2-enoic acid.

Molecular Properties

Compound Name(E)-3-methylhex-2-enoic acid
PubChem CID6443739
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name(E)-3-methylhex-2-enoic acid
SMILESCCC/C(C)=C/C(=O)O
InChIInChI=1S/C7H12O2/c1-3-4-6(2)5-7(8)9/h5H,3-4H2,1-2H3,(H,8,9)/b6-5+
InChIKeyNTWSIWWJPQHFTO-AATRIKPKSA-N
XLogP1.82
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-methylhex-2-enoic acid?
The IUPAC name of (E)-3-methylhex-2-enoic acid (CID 6443739) is (E)-3-methylhex-2-enoic acid.
What is the SMILES notation for (E)-3-methylhex-2-enoic acid?
The canonical SMILES for (E)-3-methylhex-2-enoic acid is CCC/C(C)=C/C(=O)O.
What is the InChIKey of (E)-3-methylhex-2-enoic acid?
The InChIKey is NTWSIWWJPQHFTO-AATRIKPKSA-N. The full InChI is InChI=1S/C7H12O2/c1-3-4-6(2)5-7(8)9/h5H,3-4H2,1-2H3,(H,8,9)/b6-5+.
What are the key properties of (E)-3-methylhex-2-enoic acid?
(E)-3-methylhex-2-enoic acid has a molecular weight of 128.17 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methylhex-2-enoic acid is sourced from PubChem (CID 6443739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).