(3R)-9-hydroxy-3-methyl-3,14-diphenyltetradecanoic acid

C27H38O3 — CID 130256585

IUPAC(3R)-9-hydroxy-3-methyl-3,14-diphenyltetradecanoic acid
SMILESC[C@@](CCCCCC(O)CCCCCc1ccccc1)(CC(=O)O)c1ccccc1
InChIInChI=1S/C27H38O3/c1-27(22-26(29)30,24-17-9-4-10-18-24)21-13-5-12-20-25(28)19-11-3-8-16-23-14-6-2-7-15-23/h2,4,6-7,9-10,14-15,17-18,25,28H,3,5,8,11-13,16,19-22H2,1H3,(H,29,30)/t25?,27-/m1/s1
InChIKeyOUSIXBSEDUPFAG-ZCJYOONXSA-N
MW410.60 g/mol
LogP6.53
Rot. Bonds15

About (3R)-9-hydroxy-3-methyl-3,14-diphenyltetradecanoic acid

(3R)-9-hydroxy-3-methyl-3,14-diphenyltetradecanoic acid (PubChem CID 130256585) has the molecular formula C27H38O3 and a molecular weight of 410.60 g/mol. Its IUPAC name is (3R)-9-hydroxy-3-methyl-3,14-diphenyltetradecanoic acid.

Molecular Properties

Compound Name(3R)-9-hydroxy-3-methyl-3,14-diphenyltetradecanoic acid
PubChem CID130256585
Molecular FormulaC27H38O3
Molecular Weight410.60 g/mol
Exact Mass410.28
IUPAC Name(3R)-9-hydroxy-3-methyl-3,14-diphenyltetradecanoic acid
SMILESC[C@@](CCCCCC(O)CCCCCc1ccccc1)(CC(=O)O)c1ccccc1
InChIInChI=1S/C27H38O3/c1-27(22-26(29)30,24-17-9-4-10-18-24)21-13-5-12-20-25(28)19-11-3-8-16-23-14-6-2-7-15-23/h2,4,6-7,9-10,14-15,17-18,25,28H,3,5,8,11-13,16,19-22H2,1H3,(H,29,30)/t25?,27-/m1/s1
InChIKeyOUSIXBSEDUPFAG-ZCJYOONXSA-N
XLogP6.53
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.60
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,15-dimethyl-3,15-diphenylheptadecane-1,9,17-triol
CID 59660095
3,3-dimethyl-15-phenylpentadecanoic acid
CID 2737130
3,13-dimethyl-3,13-diphenylpentadecane-1,8,15-triol
CID 59660113
7-(6-carboxy-5-methyl-5-phenylhexyl)sulfinyl-3-methyl-3-phenylheptanoic acid
CID 18752548
2,2-dimethyl-8-phenyloctan-4-ol
CID 164840740
3-methyl-8-(6-methyl-6-phenylheptyl)sulfanyl-3-phenyloctanoic acid
CID 143048145
5-methyl-5,7-diphenylheptanoic acid
CID 148740605
16-methoxy-3,15-dimethyl-3,15-diphenylhexadecane-1,9-diol
CID 70661516
2-methyl-2-(4-phenylbutyl)propanedioic acid
CID 22618855
3-methyl-7-oxo-3-phenylheptanoic acid;3-methyl-3-phenylheptanoic acid
CID 143079797
2-(8-phenyloctyl)propanedioic acid
CID 20544236
(2-methyl-6-phenylhexan-2-yl)benzene
CID 57113008

Frequently Asked Questions

What is the IUPAC name of (3R)-9-hydroxy-3-methyl-3,14-diphenyltetradecanoic acid?
The IUPAC name of (3R)-9-hydroxy-3-methyl-3,14-diphenyltetradecanoic acid (CID 130256585) is (3R)-9-hydroxy-3-methyl-3,14-diphenyltetradecanoic acid.
What is the SMILES notation for (3R)-9-hydroxy-3-methyl-3,14-diphenyltetradecanoic acid?
The canonical SMILES for (3R)-9-hydroxy-3-methyl-3,14-diphenyltetradecanoic acid is C[C@@](CCCCCC(O)CCCCCc1ccccc1)(CC(=O)O)c1ccccc1.
What is the InChIKey of (3R)-9-hydroxy-3-methyl-3,14-diphenyltetradecanoic acid?
The InChIKey is OUSIXBSEDUPFAG-ZCJYOONXSA-N. The full InChI is InChI=1S/C27H38O3/c1-27(22-26(29)30,24-17-9-4-10-18-24)21-13-5-12-20-25(28)19-11-3-8-16-23-14-6-2-7-15-23/h2,4,6-7,9-10,14-15,17-18,25,28H,3,5,8,11-13,16,19-22H2,1H3,(H,29,30)/t25?,27-/m1/s1.
What are the key properties of (3R)-9-hydroxy-3-methyl-3,14-diphenyltetradecanoic acid?
(3R)-9-hydroxy-3-methyl-3,14-diphenyltetradecanoic acid has a molecular weight of 410.60 g/mol, XLogP of 6.53, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-9-hydroxy-3-methyl-3,14-diphenyltetradecanoic acid is sourced from PubChem (CID 130256585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).