2-phenylhept-6-ynoic acid

C13H14O2 — CID 81008410

IUPAC2-phenylhept-6-ynoic acid
SMILESC#CCCCC(C(=O)O)c1ccccc1
InChIInChI=1S/C13H14O2/c1-2-3-5-10-12(13(14)15)11-8-6-4-7-9-11/h1,4,6-9,12H,3,5,10H2,(H,14,15)
InChIKeyRTGJBJXDQHXHLH-UHFFFAOYSA-N
MW202.25 g/mol
LogP2.66
Rot. Bonds5

About 2-phenylhept-6-ynoic acid

2-phenylhept-6-ynoic acid (PubChem CID 81008410) has the molecular formula C13H14O2 and a molecular weight of 202.25 g/mol. Its IUPAC name is 2-phenylhept-6-ynoic acid.

Molecular Properties

Compound Name2-phenylhept-6-ynoic acid
PubChem CID81008410
Molecular FormulaC13H14O2
Molecular Weight202.25 g/mol
Exact Mass202.10
IUPAC Name2-phenylhept-6-ynoic acid
SMILESC#CCCCC(C(=O)O)c1ccccc1
InChIInChI=1S/C13H14O2/c1-2-3-5-10-12(13(14)15)11-8-6-4-7-9-11/h1,4,6-9,12H,3,5,10H2,(H,14,15)
InChIKeyRTGJBJXDQHXHLH-UHFFFAOYSA-N
XLogP2.66
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-hydroxy-2-phenylpentanoic acid
CID 79006638
3-(pent-4-ynylcarbamoylamino)-2-phenylpropanoic acid
CID 106222891
7-methyl-2-phenyloctanoic acid
CID 83162771
(2S)-2,5-diphenylpentanoic acid
CID 7054365
6-iodo-2-phenylhexanoic acid
CID 134916404
2-(4-fluorophenyl)hex-5-ynoic acid
CID 79434370
2-phenyloctadecanedioic acid
CID 23016344
6-iodo-2-phenylheptanoic acid
CID 134916337
sodium;4-amino-2-phenylbutanoic acid;hydride
CID 174638608
10-hydroxy-2-phenyloctadecanoic acid
CID 67642354
(1S)-1-phenylpent-4-yn-1-ol
CID 174532036
(2S)-2-phenylhex-5-enoic acid
CID 92982258

Frequently Asked Questions

What is the IUPAC name of 2-phenylhept-6-ynoic acid?
The IUPAC name of 2-phenylhept-6-ynoic acid (CID 81008410) is 2-phenylhept-6-ynoic acid.
What is the SMILES notation for 2-phenylhept-6-ynoic acid?
The canonical SMILES for 2-phenylhept-6-ynoic acid is C#CCCCC(C(=O)O)c1ccccc1.
What is the InChIKey of 2-phenylhept-6-ynoic acid?
The InChIKey is RTGJBJXDQHXHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O2/c1-2-3-5-10-12(13(14)15)11-8-6-4-7-9-11/h1,4,6-9,12H,3,5,10H2,(H,14,15).
What are the key properties of 2-phenylhept-6-ynoic acid?
2-phenylhept-6-ynoic acid has a molecular weight of 202.25 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylhept-6-ynoic acid is sourced from PubChem (CID 81008410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).