benzyl 3,3-dimethyl-2-propylpentanoate

C17H26O2 — CID 170003453

IUPACbenzyl 3,3-dimethyl-2-propylpentanoate
SMILESCCCC(C(=O)OCc1ccccc1)C(C)(C)CC
InChIInChI=1S/C17H26O2/c1-5-10-15(17(3,4)6-2)16(18)19-13-14-11-8-7-9-12-14/h7-9,11-12,15H,5-6,10,13H2,1-4H3
InChIKeyPDJFZZUSMWWSNW-UHFFFAOYSA-N
MW262.39 g/mol
LogP4.58
Rot. Bonds7

About benzyl 3,3-dimethyl-2-propylpentanoate

benzyl 3,3-dimethyl-2-propylpentanoate (PubChem CID 170003453) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is benzyl 3,3-dimethyl-2-propylpentanoate.

Molecular Properties

Compound Namebenzyl 3,3-dimethyl-2-propylpentanoate
PubChem CID170003453
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Namebenzyl 3,3-dimethyl-2-propylpentanoate
SMILESCCCC(C(=O)OCc1ccccc1)C(C)(C)CC
InChIInChI=1S/C17H26O2/c1-5-10-15(17(3,4)6-2)16(18)19-13-14-11-8-7-9-12-14/h7-9,11-12,15H,5-6,10,13H2,1-4H3
InChIKeyPDJFZZUSMWWSNW-UHFFFAOYSA-N
XLogP4.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze benzyl 3,3-dimethyl-2-propylpentanoate 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

benzyl 4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoate
CID 71241285
[(2R)-1-oxo-1-phenylmethoxypentan-2-yl]azanium
CID 7350020
benzyl 2-butylhexanoate
CID 175287311
3,3-dimethyl-2-phenylmethoxycarbonylbutanoic acid
CID 22111780
benzyl 2-propyldecanoate
CID 175305414
benzyl 2-decyldodecanoate
CID 129279401
benzyl 2-tert-butyl-4-methylpentanoate
CID 54399323
benzyl 2-formylpentanoate
CID 173416593
benzyl 2-tert-butyl-3,3-dimethylbutanoate
CID 130279218
benzyl 2-hydroxy-3,3-dimethylbutanoate
CID 15070303
benzyl 2-butan-2-yl-3,3-dimethylhexanoate
CID 144924267
benzyl 2-ethylhexanoate;hydrochloride
CID 141200166

Frequently Asked Questions

What is the IUPAC name of benzyl 3,3-dimethyl-2-propylpentanoate?
The IUPAC name of benzyl 3,3-dimethyl-2-propylpentanoate (CID 170003453) is benzyl 3,3-dimethyl-2-propylpentanoate.
What is the SMILES notation for benzyl 3,3-dimethyl-2-propylpentanoate?
The canonical SMILES for benzyl 3,3-dimethyl-2-propylpentanoate is CCCC(C(=O)OCc1ccccc1)C(C)(C)CC.
What is the InChIKey of benzyl 3,3-dimethyl-2-propylpentanoate?
The InChIKey is PDJFZZUSMWWSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2/c1-5-10-15(17(3,4)6-2)16(18)19-13-14-11-8-7-9-12-14/h7-9,11-12,15H,5-6,10,13H2,1-4H3.
What are the key properties of benzyl 3,3-dimethyl-2-propylpentanoate?
benzyl 3,3-dimethyl-2-propylpentanoate has a molecular weight of 262.39 g/mol, XLogP of 4.58, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3,3-dimethyl-2-propylpentanoate is sourced from PubChem (CID 170003453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).