2-hydroxy-13-phenyltridec-12-ynoic acid

C19H26O3 — CID 71119642

IUPAC2-hydroxy-13-phenyltridec-12-ynoic acid
SMILESO=C(O)C(O)CCCCCCCCCC#Cc1ccccc1
InChIInChI=1S/C19H26O3/c20-18(19(21)22)16-12-7-5-3-1-2-4-6-9-13-17-14-10-8-11-15-17/h8,10-11,14-15,18,20H,1-7,12,16H2,(H,21,22)
InChIKeyDJWHLMIPJKTFOF-UHFFFAOYSA-N
MW302.41 g/mol
LogP3.99
Rot. Bonds10

About 2-hydroxy-13-phenyltridec-12-ynoic acid

2-hydroxy-13-phenyltridec-12-ynoic acid (PubChem CID 71119642) has the molecular formula C19H26O3 and a molecular weight of 302.41 g/mol. Its IUPAC name is 2-hydroxy-13-phenyltridec-12-ynoic acid.

Molecular Properties

Compound Name2-hydroxy-13-phenyltridec-12-ynoic acid
PubChem CID71119642
Molecular FormulaC19H26O3
Molecular Weight302.41 g/mol
Exact Mass302.19
IUPAC Name2-hydroxy-13-phenyltridec-12-ynoic acid
SMILESO=C(O)C(O)CCCCCCCCCC#Cc1ccccc1
InChIInChI=1S/C19H26O3/c20-18(19(21)22)16-12-7-5-3-1-2-4-6-9-13-17-14-10-8-11-15-17/h8,10-11,14-15,18,20H,1-7,12,16H2,(H,21,22)
InChIKeyDJWHLMIPJKTFOF-UHFFFAOYSA-N
XLogP3.99
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

sodium;hydride;7-phenylhept-6-ynoic acid
CID 174614549
deca-1,9-diynylbenzene
CID 86004260
tridec-1-ynylbenzene
CID 19991064
7-phenylhept-6-yn-2-one
CID 11084575
ethane;non-1-ynylbenzene
CID 143616673
1-phenyldec-1-yn-4-ol
CID 15174596
6-bromohex-1-ynylbenzene
CID 10728550
12,12-dimethyltridec-1-ynylbenzene
CID 151442672
tert-butyl N-(7-phenylhept-6-ynyl)carbamate
CID 12035507
1-phenyltetradec-13-en-1-yn-4-ol
CID 101070009
2-hydroxy-6-tritylsulfanylhexanoic acid
CID 156778472
2-hydroxy-18-phenylmethoxyoctadecanoic acid
CID 101300553

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-13-phenyltridec-12-ynoic acid?
The IUPAC name of 2-hydroxy-13-phenyltridec-12-ynoic acid (CID 71119642) is 2-hydroxy-13-phenyltridec-12-ynoic acid.
What is the SMILES notation for 2-hydroxy-13-phenyltridec-12-ynoic acid?
The canonical SMILES for 2-hydroxy-13-phenyltridec-12-ynoic acid is O=C(O)C(O)CCCCCCCCCC#Cc1ccccc1.
What is the InChIKey of 2-hydroxy-13-phenyltridec-12-ynoic acid?
The InChIKey is DJWHLMIPJKTFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O3/c20-18(19(21)22)16-12-7-5-3-1-2-4-6-9-13-17-14-10-8-11-15-17/h8,10-11,14-15,18,20H,1-7,12,16H2,(H,21,22).
What are the key properties of 2-hydroxy-13-phenyltridec-12-ynoic acid?
2-hydroxy-13-phenyltridec-12-ynoic acid has a molecular weight of 302.41 g/mol, XLogP of 3.99, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-13-phenyltridec-12-ynoic acid is sourced from PubChem (CID 71119642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).