4-[(E,2R)-5-methoxypent-4-en-2-yl]benzoic acid

C13H16O3 — CID 125468772

IUPAC4-[(E,2R)-5-methoxypent-4-en-2-yl]benzoic acid
SMILESCO/C=C/C[C@@H](C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C13H16O3/c1-10(4-3-9-16-2)11-5-7-12(8-6-11)13(14)15/h3,5-10H,4H2,1-2H3,(H,14,15)/b9-3+/t10-/m1/s1
InChIKeyKTEBVTPLPWEGED-OTVCUZDGSA-N
MW220.27 g/mol
LogP3.04
Rot. Bonds5

About 4-[(E,2R)-5-methoxypent-4-en-2-yl]benzoic acid

4-[(E,2R)-5-methoxypent-4-en-2-yl]benzoic acid (PubChem CID 125468772) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 4-[(E,2R)-5-methoxypent-4-en-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[(E,2R)-5-methoxypent-4-en-2-yl]benzoic acid
PubChem CID125468772
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name4-[(E,2R)-5-methoxypent-4-en-2-yl]benzoic acid
SMILESCO/C=C/C[C@@H](C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C13H16O3/c1-10(4-3-9-16-2)11-5-7-12(8-6-11)13(14)15/h3,5-10H,4H2,1-2H3,(H,14,15)/b9-3+/t10-/m1/s1
InChIKeyKTEBVTPLPWEGED-OTVCUZDGSA-N
XLogP3.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

4-(5-nitropent-4-en-2-yl)benzoic acid
CID 70206234
4-[(2S)-6-methyl-4-oxohept-5-en-2-yl]benzoic acid
CID 162933956
4-butan-2-ylbenzoic acid;heptakis(2,2-dimethylbutanoic acid);octakis(methyl 2,2-dimethylbutanoate)
CID 158672015
copper 4-propan-2-ylbenzoic acid
CID 54605006
4-propan-2-ylbenzoic acid;hydrochloride
CID 70157848
4-[1-(4-bromo-2-methoxyphenyl)propan-2-yl]benzoic acid
CID 174551407
4-(1-methoxypropyl)benzoic acid
CID 69343371
4-(5-methylhex-1-enoxycarbonyl)benzoic acid
CID 139900256
ethane-1,1-diol;terephthalic acid
CID 68971815
4-[4-(4-carboxyphenyl)-3-oxopentan-2-yl]benzoic acid
CID 67705641
4-(5-phenylhexan-3-yl)benzoic acid
CID 20813389
4-(1-acetyloxyethyl)benzoic acid
CID 57306237

Frequently Asked Questions

What is the IUPAC name of 4-[(E,2R)-5-methoxypent-4-en-2-yl]benzoic acid?
The IUPAC name of 4-[(E,2R)-5-methoxypent-4-en-2-yl]benzoic acid (CID 125468772) is 4-[(E,2R)-5-methoxypent-4-en-2-yl]benzoic acid.
What is the SMILES notation for 4-[(E,2R)-5-methoxypent-4-en-2-yl]benzoic acid?
The canonical SMILES for 4-[(E,2R)-5-methoxypent-4-en-2-yl]benzoic acid is CO/C=C/C[C@@H](C)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(E,2R)-5-methoxypent-4-en-2-yl]benzoic acid?
The InChIKey is KTEBVTPLPWEGED-OTVCUZDGSA-N. The full InChI is InChI=1S/C13H16O3/c1-10(4-3-9-16-2)11-5-7-12(8-6-11)13(14)15/h3,5-10H,4H2,1-2H3,(H,14,15)/b9-3+/t10-/m1/s1.
What are the key properties of 4-[(E,2R)-5-methoxypent-4-en-2-yl]benzoic acid?
4-[(E,2R)-5-methoxypent-4-en-2-yl]benzoic acid has a molecular weight of 220.27 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E,2R)-5-methoxypent-4-en-2-yl]benzoic acid is sourced from PubChem (CID 125468772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).