5-(3-methoxyphenyl)pent-4-ynoic acid

C12H12O3 — CID 83700907

IUPAC5-(3-methoxyphenyl)pent-4-ynoic acid
SMILESCOc1cccc(C#CCCC(=O)O)c1
InChIInChI=1S/C12H12O3/c1-15-11-7-4-6-10(9-11)5-2-3-8-12(13)14/h4,6-7,9H,3,8H2,1H3,(H,13,14)
InChIKeyOKBLYVULADPLKG-UHFFFAOYSA-N
MW204.22 g/mol
LogP1.91
Rot. Bonds3

About 5-(3-methoxyphenyl)pent-4-ynoic acid

5-(3-methoxyphenyl)pent-4-ynoic acid (PubChem CID 83700907) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is 5-(3-methoxyphenyl)pent-4-ynoic acid.

Molecular Properties

Compound Name5-(3-methoxyphenyl)pent-4-ynoic acid
PubChem CID83700907
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Name5-(3-methoxyphenyl)pent-4-ynoic acid
SMILESCOc1cccc(C#CCCC(=O)O)c1
InChIInChI=1S/C12H12O3/c1-15-11-7-4-6-10(9-11)5-2-3-8-12(13)14/h4,6-7,9H,3,8H2,1H3,(H,13,14)
InChIKeyOKBLYVULADPLKG-UHFFFAOYSA-N
XLogP1.91
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromobut-1-ynyl)-3-methoxybenzene
CID 170465696
5-(3-methoxyphenyl)pent-4-yn-1-ol
CID 112554273
3-(4-carboxybut-1-ynyl)benzoic acid
CID 11031303
3-(3-methoxyphenyl)prop-2-yn-1-amine;hydrochloride
CID 75365696
methyl 5-(6-methoxynaphthalen-2-yl)pent-4-ynoate
CID 102479006
N,N-diethyl-3-(3-methoxyphenyl)prop-2-ynamide
CID 154716586
N,N-diethyl-3-(3-methoxyphenyl)prop-2-yn-1-amine
CID 11586570
N-[4-(3-methoxyphenyl)but-3-ynyl]-4-methylbenzenesulfonamide
CID 101430964
N-(2,2-diphenylethyl)-3-(3-methoxyphenyl)prop-2-ynamide
CID 68945753
5-(4-methoxyphenyl)pent-4-ynamide
CID 125493873
4-[3-(4-methylpentan-2-yloxy)phenyl]but-3-yn-1-ol
CID 114284916
3-(3-methoxyphenyl)-N-methyl-N-(2-phenylethyl)prop-2-ynamide
CID 68942642

Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxyphenyl)pent-4-ynoic acid?
The IUPAC name of 5-(3-methoxyphenyl)pent-4-ynoic acid (CID 83700907) is 5-(3-methoxyphenyl)pent-4-ynoic acid.
What is the SMILES notation for 5-(3-methoxyphenyl)pent-4-ynoic acid?
The canonical SMILES for 5-(3-methoxyphenyl)pent-4-ynoic acid is COc1cccc(C#CCCC(=O)O)c1.
What is the InChIKey of 5-(3-methoxyphenyl)pent-4-ynoic acid?
The InChIKey is OKBLYVULADPLKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3/c1-15-11-7-4-6-10(9-11)5-2-3-8-12(13)14/h4,6-7,9H,3,8H2,1H3,(H,13,14).
What are the key properties of 5-(3-methoxyphenyl)pent-4-ynoic acid?
5-(3-methoxyphenyl)pent-4-ynoic acid has a molecular weight of 204.22 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxyphenyl)pent-4-ynoic acid is sourced from PubChem (CID 83700907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).