7-[2-hydroxy-5-(hydroxymethyl)-3,4,6-trimethylphenyl]-7-phenylheptanoic acid

C23H30O4 — CID 15125139

IUPAC7-[2-hydroxy-5-(hydroxymethyl)-3,4,6-trimethylphenyl]-7-phenylheptanoic acid
SMILESCc1c(C)c(CO)c(C)c(C(CCCCCC(=O)O)c2ccccc2)c1O
InChIInChI=1S/C23H30O4/c1-15-16(2)23(27)22(17(3)20(15)14-24)19(18-10-6-4-7-11-18)12-8-5-9-13-21(25)26/h4,6-7,10-11,19,24,27H,5,8-9,12-14H2,1-3H3,(H,25,26)
InChIKeyBXFQMQOFVZFIEO-UHFFFAOYSA-N
MW370.49 g/mol
LogP4.98
Rot. Bonds9

About 7-[2-hydroxy-5-(hydroxymethyl)-3,4,6-trimethylphenyl]-7-phenylheptanoic acid

7-[2-hydroxy-5-(hydroxymethyl)-3,4,6-trimethylphenyl]-7-phenylheptanoic acid (PubChem CID 15125139) has the molecular formula C23H30O4 and a molecular weight of 370.49 g/mol. Its IUPAC name is 7-[2-hydroxy-5-(hydroxymethyl)-3,4,6-trimethylphenyl]-7-phenylheptanoic acid.

Molecular Properties

Compound Name7-[2-hydroxy-5-(hydroxymethyl)-3,4,6-trimethylphenyl]-7-phenylheptanoic acid
PubChem CID15125139
Molecular FormulaC23H30O4
Molecular Weight370.49 g/mol
Exact Mass370.21
IUPAC Name7-[2-hydroxy-5-(hydroxymethyl)-3,4,6-trimethylphenyl]-7-phenylheptanoic acid
SMILESCc1c(C)c(CO)c(C)c(C(CCCCCC(=O)O)c2ccccc2)c1O
InChIInChI=1S/C23H30O4/c1-15-16(2)23(27)22(17(3)20(15)14-24)19(18-10-6-4-7-11-18)12-8-5-9-13-21(25)26/h4,6-7,10-11,19,24,27H,5,8-9,12-14H2,1-3H3,(H,25,26)
InChIKeyBXFQMQOFVZFIEO-UHFFFAOYSA-N
XLogP4.98
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[2-hydroxy-5-(hydroxymethyl)-3,4,6-trimethylphenyl]-7-phenylheptanoic acid?
The IUPAC name of 7-[2-hydroxy-5-(hydroxymethyl)-3,4,6-trimethylphenyl]-7-phenylheptanoic acid (CID 15125139) is 7-[2-hydroxy-5-(hydroxymethyl)-3,4,6-trimethylphenyl]-7-phenylheptanoic acid.
What is the SMILES notation for 7-[2-hydroxy-5-(hydroxymethyl)-3,4,6-trimethylphenyl]-7-phenylheptanoic acid?
The canonical SMILES for 7-[2-hydroxy-5-(hydroxymethyl)-3,4,6-trimethylphenyl]-7-phenylheptanoic acid is Cc1c(C)c(CO)c(C)c(C(CCCCCC(=O)O)c2ccccc2)c1O.
What is the InChIKey of 7-[2-hydroxy-5-(hydroxymethyl)-3,4,6-trimethylphenyl]-7-phenylheptanoic acid?
The InChIKey is BXFQMQOFVZFIEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O4/c1-15-16(2)23(27)22(17(3)20(15)14-24)19(18-10-6-4-7-11-18)12-8-5-9-13-21(25)26/h4,6-7,10-11,19,24,27H,5,8-9,12-14H2,1-3H3,(H,25,26).
What are the key properties of 7-[2-hydroxy-5-(hydroxymethyl)-3,4,6-trimethylphenyl]-7-phenylheptanoic acid?
7-[2-hydroxy-5-(hydroxymethyl)-3,4,6-trimethylphenyl]-7-phenylheptanoic acid has a molecular weight of 370.49 g/mol, XLogP of 4.98, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-hydroxy-5-(hydroxymethyl)-3,4,6-trimethylphenyl]-7-phenylheptanoic acid is sourced from PubChem (CID 15125139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).