3-benzyl-3-decyltridecan-2-one

C30H52O — CID 21201320

IUPAC3-benzyl-3-decyltridecan-2-one
SMILESCCCCCCCCCCC(CCCCCCCCCC)(Cc1ccccc1)C(C)=O
InChIInChI=1S/C30H52O/c1-4-6-8-10-12-14-16-21-25-30(28(3)31,27-29-23-19-18-20-24-29)26-22-17-15-13-11-9-7-5-2/h18-20,23-24H,4-17,21-22,25-27H2,1-3H3
InChIKeyZGFNYUBEUXWDMD-UHFFFAOYSA-N
MW428.75 g/mol
LogP9.87
Rot. Bonds21

About 3-benzyl-3-decyltridecan-2-one

3-benzyl-3-decyltridecan-2-one (PubChem CID 21201320) has the molecular formula C30H52O and a molecular weight of 428.75 g/mol. Its IUPAC name is 3-benzyl-3-decyltridecan-2-one.

Molecular Properties

Compound Name3-benzyl-3-decyltridecan-2-one
PubChem CID21201320
Molecular FormulaC30H52O
Molecular Weight428.75 g/mol
Exact Mass428.40
IUPAC Name3-benzyl-3-decyltridecan-2-one
SMILESCCCCCCCCCCC(CCCCCCCCCC)(Cc1ccccc1)C(C)=O
InChIInChI=1S/C30H52O/c1-4-6-8-10-12-14-16-21-25-30(28(3)31,27-29-23-19-18-20-24-29)26-22-17-15-13-11-9-7-5-2/h18-20,23-24H,4-17,21-22,25-27H2,1-3H3
InChIKeyZGFNYUBEUXWDMD-UHFFFAOYSA-N
XLogP9.87
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.75
LogP ≤ 59.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-benzyl-3-decyltridecan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2-dibenzyltetradecanoic acid
CID 174897332
2-benzyl-2-decyl-4-methylhexadecanoic acid
CID 170305051
2-benzyl-2-pentylpropanedioic acid
CID 141045476
8-benzylpentadecan-8-ol
CID 13016086
butyl 2-benzyl-2-butylhexanoate
CID 57035745
2-benzyl-2-(hydroxymethoxy)nonanamide
CID 141035749
2,2-diethylundecylbenzene
CID 151975771
(2-chloro-2-nonyldodecyl)benzene
CID 142488701
2,2-dibenzylnonanedioic acid
CID 54417441
[2-(10-benzylnonadecan-10-yloxy)-2-nonylundecyl]benzene
CID 175936461
2-dodecyl-2-(3-phenylpropyl)propanedioic acid
CID 139782878
2-amino-2-benzylhexanamide
CID 174812463

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-3-decyltridecan-2-one?
The IUPAC name of 3-benzyl-3-decyltridecan-2-one (CID 21201320) is 3-benzyl-3-decyltridecan-2-one.
What is the SMILES notation for 3-benzyl-3-decyltridecan-2-one?
The canonical SMILES for 3-benzyl-3-decyltridecan-2-one is CCCCCCCCCCC(CCCCCCCCCC)(Cc1ccccc1)C(C)=O.
What is the InChIKey of 3-benzyl-3-decyltridecan-2-one?
The InChIKey is ZGFNYUBEUXWDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H52O/c1-4-6-8-10-12-14-16-21-25-30(28(3)31,27-29-23-19-18-20-24-29)26-22-17-15-13-11-9-7-5-2/h18-20,23-24H,4-17,21-22,25-27H2,1-3H3.
What are the key properties of 3-benzyl-3-decyltridecan-2-one?
3-benzyl-3-decyltridecan-2-one has a molecular weight of 428.75 g/mol, XLogP of 9.87, 21 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-3-decyltridecan-2-one is sourced from PubChem (CID 21201320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).