2-[(E)-hex-2-enoxy]benzoic acid

C13H16O3 — CID 15321685

IUPAC2-[(E)-hex-2-enoxy]benzoic acid
SMILESCCC/C=C/COc1ccccc1C(=O)O
InChIInChI=1S/C13H16O3/c1-2-3-4-7-10-16-12-9-6-5-8-11(12)13(14)15/h4-9H,2-3,10H2,1H3,(H,14,15)/b7-4+
InChIKeyMSOLZCCNBOAFMW-QPJJXVBHSA-N
MW220.27 g/mol
LogP3.12
Rot. Bonds6

About 2-[(E)-hex-2-enoxy]benzoic acid

2-[(E)-hex-2-enoxy]benzoic acid (PubChem CID 15321685) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 2-[(E)-hex-2-enoxy]benzoic acid.

Molecular Properties

Compound Name2-[(E)-hex-2-enoxy]benzoic acid
PubChem CID15321685
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name2-[(E)-hex-2-enoxy]benzoic acid
SMILESCCC/C=C/COc1ccccc1C(=O)O
InChIInChI=1S/C13H16O3/c1-2-3-4-7-10-16-12-9-6-5-8-11(12)13(14)15/h4-9H,2-3,10H2,1H3,(H,14,15)/b7-4+
InChIKeyMSOLZCCNBOAFMW-QPJJXVBHSA-N
XLogP3.12
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-hex-2-enoxyphenol
CID 57375343
2-[(2E,4E)-hexa-2,4-dienoxy]benzoic acid
CID 87203148
2-hexa-2,4-dienoxybenzoic acid
CID 91084675
2-prop-2-enoxybenzoic acid;hydrochloride
CID 70025071
CID 70191473
CID 70191473
2-ethoxybenzoic acid;zinc
CID 172723273
2-butoxybenzoic acid;carbonic acid
CID 137455653
potassium;2-ethoxybenzoic acid;hydride
CID 175278645
2-pentoxybenzoic acid;hydrochloride
CID 70416265
2-dodecoxybenzoic acid;nickel
CID 87443191
2-nonoxybenzoic acid;zinc
CID 70396181
1-[2-[(Z)-4-chlorobut-2-enoxy]phenyl]ethanone
CID 67710478

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-hex-2-enoxy]benzoic acid?
The IUPAC name of 2-[(E)-hex-2-enoxy]benzoic acid (CID 15321685) is 2-[(E)-hex-2-enoxy]benzoic acid.
What is the SMILES notation for 2-[(E)-hex-2-enoxy]benzoic acid?
The canonical SMILES for 2-[(E)-hex-2-enoxy]benzoic acid is CCC/C=C/COc1ccccc1C(=O)O.
What is the InChIKey of 2-[(E)-hex-2-enoxy]benzoic acid?
The InChIKey is MSOLZCCNBOAFMW-QPJJXVBHSA-N. The full InChI is InChI=1S/C13H16O3/c1-2-3-4-7-10-16-12-9-6-5-8-11(12)13(14)15/h4-9H,2-3,10H2,1H3,(H,14,15)/b7-4+.
What are the key properties of 2-[(E)-hex-2-enoxy]benzoic acid?
2-[(E)-hex-2-enoxy]benzoic acid has a molecular weight of 220.27 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-hex-2-enoxy]benzoic acid is sourced from PubChem (CID 15321685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).