4-hydroxy-5-methyl-3-(13-phenyltridecyl)oxolan-2-one

C24H38O3 — CID 162950056

IUPAC4-hydroxy-5-methyl-3-(13-phenyltridecyl)oxolan-2-one
SMILESCC1OC(=O)C(CCCCCCCCCCCCCc2ccccc2)C1O
InChIInChI=1S/C24H38O3/c1-20-23(25)22(24(26)27-20)19-15-10-8-6-4-2-3-5-7-9-12-16-21-17-13-11-14-18-21/h11,13-14,17-18,20,22-23,25H,2-10,12,15-16,19H2,1H3
InChIKeyPBJHEIRFTYGACF-UHFFFAOYSA-N
MW374.57 g/mol
LogP5.83
Rot. Bonds14

About 4-hydroxy-5-methyl-3-(13-phenyltridecyl)oxolan-2-one

4-hydroxy-5-methyl-3-(13-phenyltridecyl)oxolan-2-one (PubChem CID 162950056) has the molecular formula C24H38O3 and a molecular weight of 374.57 g/mol. Its IUPAC name is 4-hydroxy-5-methyl-3-(13-phenyltridecyl)oxolan-2-one.

Molecular Properties

Compound Name4-hydroxy-5-methyl-3-(13-phenyltridecyl)oxolan-2-one
PubChem CID162950056
Molecular FormulaC24H38O3
Molecular Weight374.57 g/mol
Exact Mass374.28
IUPAC Name4-hydroxy-5-methyl-3-(13-phenyltridecyl)oxolan-2-one
SMILESCC1OC(=O)C(CCCCCCCCCCCCCc2ccccc2)C1O
InChIInChI=1S/C24H38O3/c1-20-23(25)22(24(26)27-20)19-15-10-8-6-4-2-3-5-7-9-12-16-21-17-13-11-14-18-21/h11,13-14,17-18,20,22-23,25H,2-10,12,15-16,19H2,1H3
InChIKeyPBJHEIRFTYGACF-UHFFFAOYSA-N
XLogP5.83
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.57
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl phenyllactate, (+-)-
CID 6429708
Ethyl (R)-2-hydroxy-4-phenylbutyrate
CID 2733848
trans-3-(4-Phenylbutyl)-4-propyloxetan-2-one
CID 154724033
(2-Acetyloxy-3-hydroxypropyl) 15-(3-iodophenyl)pentadecanoate
CID 14771649
[3-Hydroxy-2-[3-(3-iodophenyl)propanoyloxy]propyl] octanoate
CID 14771652
(1-Acetyloxy-3-hydroxypropan-2-yl) 15-(3-iodophenyl)pentadecanoate
CID 23052192
2H-Pyran-2-acetic acid, tetrahydro-6-(10-phenyldecyl)-, methyl ester
CID 5273615
(R)-3-Hydroxy-5-phenylpentanoic acid
CID 11106233
(1R,3R,5R,9R,13R)-9-(hydroxymethyl)-3-(4-phenylbutyl)-2,6,10,17-tetraoxatricyclo[11.3.1.11,5]octadecane-7,11-dione
CID 44158301
5-Phenylpentyl 2-hydroxybutanoate
CID 71450083
5-phenylpentyl (2S)-2-hydroxybutanoate
CID 71450084
(1R,5R,11R,13R)-5-(hydroxymethyl)-13-(4-phenylbutyl)-11-propan-2-yl-2,6,10,12-tetraoxabicyclo[9.3.1]pentadecane-3,7-dione
CID 168298221

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-methyl-3-(13-phenyltridecyl)oxolan-2-one?
The IUPAC name of 4-hydroxy-5-methyl-3-(13-phenyltridecyl)oxolan-2-one (CID 162950056) is 4-hydroxy-5-methyl-3-(13-phenyltridecyl)oxolan-2-one.
What is the SMILES notation for 4-hydroxy-5-methyl-3-(13-phenyltridecyl)oxolan-2-one?
The canonical SMILES for 4-hydroxy-5-methyl-3-(13-phenyltridecyl)oxolan-2-one is CC1OC(=O)C(CCCCCCCCCCCCCc2ccccc2)C1O.
What is the InChIKey of 4-hydroxy-5-methyl-3-(13-phenyltridecyl)oxolan-2-one?
The InChIKey is PBJHEIRFTYGACF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O3/c1-20-23(25)22(24(26)27-20)19-15-10-8-6-4-2-3-5-7-9-12-16-21-17-13-11-14-18-21/h11,13-14,17-18,20,22-23,25H,2-10,12,15-16,19H2,1H3.
What are the key properties of 4-hydroxy-5-methyl-3-(13-phenyltridecyl)oxolan-2-one?
4-hydroxy-5-methyl-3-(13-phenyltridecyl)oxolan-2-one has a molecular weight of 374.57 g/mol, XLogP of 5.83, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-methyl-3-(13-phenyltridecyl)oxolan-2-one is sourced from PubChem (CID 162950056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).