13-(3-hydroxy-4-methylphenyl)-10-oxotridecanoic acid

C20H30O4 — CID 158929956

IUPAC13-(3-hydroxy-4-methylphenyl)-10-oxotridecanoic acid
SMILESCc1ccc(CCCC(=O)CCCCCCCCC(=O)O)cc1O
InChIInChI=1S/C20H30O4/c1-16-13-14-17(15-19(16)22)9-8-11-18(21)10-6-4-2-3-5-7-12-20(23)24/h13-15,22H,2-12H2,1H3,(H,23,24)
InChIKeyMGWIIKVKAREDDG-UHFFFAOYSA-N
MW334.46 g/mol
LogP4.80
Rot. Bonds13

About 13-(3-hydroxy-4-methylphenyl)-10-oxotridecanoic acid

13-(3-hydroxy-4-methylphenyl)-10-oxotridecanoic acid (PubChem CID 158929956) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is 13-(3-hydroxy-4-methylphenyl)-10-oxotridecanoic acid.

Molecular Properties

Compound Name13-(3-hydroxy-4-methylphenyl)-10-oxotridecanoic acid
PubChem CID158929956
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name13-(3-hydroxy-4-methylphenyl)-10-oxotridecanoic acid
SMILESCc1ccc(CCCC(=O)CCCCCCCCC(=O)O)cc1O
InChIInChI=1S/C20H30O4/c1-16-13-14-17(15-19(16)22)9-8-11-18(21)10-6-4-2-3-5-7-12-20(23)24/h13-15,22H,2-12H2,1H3,(H,23,24)
InChIKeyMGWIIKVKAREDDG-UHFFFAOYSA-N
XLogP4.80
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,4-dihydroxybenzoic acid;7-(3,4-dihydroxyphenyl)-4-oxoheptanoic acid;13-(3-hydroxy-4-methylphenyl)-10-oxotridecanoic acid;3,4,5-trihydroxybenzoic acid
CID 158929955
5-(3-fluoro-4-methylphenyl)pentanoic acid
CID 169495010
4-(3-hydroxy-4,5-dimethylphenyl)butanoic acid
CID 117297452
5-[2-(3-hydroxy-4-methylphenyl)ethyl]-2-methylphenol
CID 138664749
4-(4-methyl-3-methylsulfanylphenyl)butanoic acid
CID 117322469
4-(3-hydroxy-4-methylphenyl)butan-2-one
CID 83695947
CID 175900742
CID 175900742
7-[3,3-difluoro-5-[7-(3-hydroxy-4-methylphenyl)heptyl]-2-oxopyrrolidin-1-yl]heptanoic acid
CID 146327414
10-(4-methylphenyl)decanoic acid
CID 54262490
9-(3,4,5-trihydroxyphenyl)nonanoic acid
CID 162392807
17-(3,4,5-trihydroxyphenyl)heptadecanoic acid
CID 162392819
8-(4-hydroxy-3-methoxyphenyl)octanoic acid
CID 25005890

Frequently Asked Questions

What is the IUPAC name of 13-(3-hydroxy-4-methylphenyl)-10-oxotridecanoic acid?
The IUPAC name of 13-(3-hydroxy-4-methylphenyl)-10-oxotridecanoic acid (CID 158929956) is 13-(3-hydroxy-4-methylphenyl)-10-oxotridecanoic acid.
What is the SMILES notation for 13-(3-hydroxy-4-methylphenyl)-10-oxotridecanoic acid?
The canonical SMILES for 13-(3-hydroxy-4-methylphenyl)-10-oxotridecanoic acid is Cc1ccc(CCCC(=O)CCCCCCCCC(=O)O)cc1O.
What is the InChIKey of 13-(3-hydroxy-4-methylphenyl)-10-oxotridecanoic acid?
The InChIKey is MGWIIKVKAREDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4/c1-16-13-14-17(15-19(16)22)9-8-11-18(21)10-6-4-2-3-5-7-12-20(23)24/h13-15,22H,2-12H2,1H3,(H,23,24).
What are the key properties of 13-(3-hydroxy-4-methylphenyl)-10-oxotridecanoic acid?
13-(3-hydroxy-4-methylphenyl)-10-oxotridecanoic acid has a molecular weight of 334.46 g/mol, XLogP of 4.80, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(3-hydroxy-4-methylphenyl)-10-oxotridecanoic acid is sourced from PubChem (CID 158929956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).