(E,2S)-2-ethyl-5-methylhex-3-enoic acid

C9H16O2 — CID 138963846

IUPAC(E,2S)-2-ethyl-5-methylhex-3-enoic acid
SMILESCCC(/C=C/C(C)C)C(=O)O
InChIInChI=1S/C9H16O2/c1-4-8(9(10)11)6-5-7(2)3/h5-8H,4H2,1-3H3,(H,10,11)/b6-5+
InChIKeyFXUDAGUEVWEYCS-AATRIKPKSA-N
MW156.22 g/mol
LogP2.31
Rot. Bonds4

About (E,2S)-2-ethyl-5-methylhex-3-enoic acid

(E,2S)-2-ethyl-5-methylhex-3-enoic acid (PubChem CID 138963846) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is (E,2S)-2-ethyl-5-methylhex-3-enoic acid.

Molecular Properties

Compound Name(E,2S)-2-ethyl-5-methylhex-3-enoic acid
PubChem CID138963846
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name(E,2S)-2-ethyl-5-methylhex-3-enoic acid
SMILESCCC(/C=C/C(C)C)C(=O)O
InChIInChI=1S/C9H16O2/c1-4-8(9(10)11)6-5-7(2)3/h5-8H,4H2,1-3H3,(H,10,11)/b6-5+
InChIKeyFXUDAGUEVWEYCS-AATRIKPKSA-N
XLogP2.31
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
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 (E,2S)-2-ethyl-5-methylhex-3-enoic acid?
The IUPAC name of (E,2S)-2-ethyl-5-methylhex-3-enoic acid (CID 138963846) is (E,2S)-2-ethyl-5-methylhex-3-enoic acid.
What is the SMILES notation for (E,2S)-2-ethyl-5-methylhex-3-enoic acid?
The canonical SMILES for (E,2S)-2-ethyl-5-methylhex-3-enoic acid is CCC(/C=C/C(C)C)C(=O)O.
What is the InChIKey of (E,2S)-2-ethyl-5-methylhex-3-enoic acid?
The InChIKey is FXUDAGUEVWEYCS-AATRIKPKSA-N. The full InChI is InChI=1S/C9H16O2/c1-4-8(9(10)11)6-5-7(2)3/h5-8H,4H2,1-3H3,(H,10,11)/b6-5+.
What are the key properties of (E,2S)-2-ethyl-5-methylhex-3-enoic acid?
(E,2S)-2-ethyl-5-methylhex-3-enoic acid has a molecular weight of 156.22 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-2-ethyl-5-methylhex-3-enoic acid is sourced from PubChem (CID 138963846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).