2-[(E)-hept-2-enoxy]hexanoic acid

C13H24O3 — CID 175496450

IUPAC2-[(E)-hept-2-enoxy]hexanoic acid
SMILESCCCC/C=C/COC(CCCC)C(=O)O
InChIInChI=1S/C13H24O3/c1-3-5-7-8-9-11-16-12(13(14)15)10-6-4-2/h8-9,12H,3-7,10-11H2,1-2H3,(H,14,15)/b9-8+
InChIKeySNSMBXBZBCGRSN-CMDGGOBGSA-N
MW228.33 g/mol
LogP3.39
Rot. Bonds10

About 2-[(E)-hept-2-enoxy]hexanoic acid

2-[(E)-hept-2-enoxy]hexanoic acid (PubChem CID 175496450) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is 2-[(E)-hept-2-enoxy]hexanoic acid.

Molecular Properties

Compound Name2-[(E)-hept-2-enoxy]hexanoic acid
PubChem CID175496450
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name2-[(E)-hept-2-enoxy]hexanoic acid
SMILESCCCC/C=C/COC(CCCC)C(=O)O
InChIInChI=1S/C13H24O3/c1-3-5-7-8-9-11-16-12(13(14)15)10-6-4-2/h8-9,12H,3-7,10-11H2,1-2H3,(H,14,15)/b9-8+
InChIKeySNSMBXBZBCGRSN-CMDGGOBGSA-N
XLogP3.39
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-6Z-hexadecenoic acid
CID 5282314
[(E)-oct-2-enyl] 2-hydroxybutanoate
CID 71450082
[(E)-oct-2-enyl] (2S)-2-hydroxybutanoate
CID 71457231
[(Z)-oct-2-enyl] 2-hydroxybutanoate
CID 71457232
Graphilide
CID 139585308
(E,7S)-7-methoxydodec-5-enoic acid
CID 162972977
(7Z,10Z,12S)-12-[(Z)-hept-4-enoyl]-1-oxacyclododeca-7,10-dien-2-one
CID 162987579
2-Methoxy-6-hexadecenoic acid
CID 656824
(6Z)-2-methoxy-6-heptadecenoic acid
CID 21776356
(6Z)-2-methoxy-6-octadecenoic acid
CID 21776357
2,4-Dihydrophenoxyacetic acid
CID 12648840
2-Methoxy-6-tetradecenoic acid
CID 85373955

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-hept-2-enoxy]hexanoic acid?
The IUPAC name of 2-[(E)-hept-2-enoxy]hexanoic acid (CID 175496450) is 2-[(E)-hept-2-enoxy]hexanoic acid.
What is the SMILES notation for 2-[(E)-hept-2-enoxy]hexanoic acid?
The canonical SMILES for 2-[(E)-hept-2-enoxy]hexanoic acid is CCCC/C=C/COC(CCCC)C(=O)O.
What is the InChIKey of 2-[(E)-hept-2-enoxy]hexanoic acid?
The InChIKey is SNSMBXBZBCGRSN-CMDGGOBGSA-N. The full InChI is InChI=1S/C13H24O3/c1-3-5-7-8-9-11-16-12(13(14)15)10-6-4-2/h8-9,12H,3-7,10-11H2,1-2H3,(H,14,15)/b9-8+.
What are the key properties of 2-[(E)-hept-2-enoxy]hexanoic acid?
2-[(E)-hept-2-enoxy]hexanoic acid has a molecular weight of 228.33 g/mol, XLogP of 3.39, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-hept-2-enoxy]hexanoic acid is sourced from PubChem (CID 175496450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).