undecyl 2,2-dimethylpropanoate;hydrochloride

C16H33ClO2 — CID 174740380

IUPACundecyl 2,2-dimethylpropanoate;hydrochloride
SMILESCCCCCCCCCCCOC(=O)C(C)(C)C.Cl
InChIInChI=1S/C16H32O2.ClH/c1-5-6-7-8-9-10-11-12-13-14-18-15(17)16(2,3)4;/h5-14H2,1-4H3;1H
InChIKeyVQEWEUBMDKAKQX-UHFFFAOYSA-N
MW292.89 g/mol
LogP5.53
Rot. Bonds10

About undecyl 2,2-dimethylpropanoate;hydrochloride

undecyl 2,2-dimethylpropanoate;hydrochloride (PubChem CID 174740380) has the molecular formula C16H33ClO2 and a molecular weight of 292.89 g/mol. Its IUPAC name is undecyl 2,2-dimethylpropanoate;hydrochloride.

Molecular Properties

Compound Nameundecyl 2,2-dimethylpropanoate;hydrochloride
PubChem CID174740380
Molecular FormulaC16H33ClO2
Molecular Weight292.89 g/mol
Exact Mass292.22
IUPAC Nameundecyl 2,2-dimethylpropanoate;hydrochloride
SMILESCCCCCCCCCCCOC(=O)C(C)(C)C.Cl
InChIInChI=1S/C16H32O2.ClH/c1-5-6-7-8-9-10-11-12-13-14-18-15(17)16(2,3)4;/h5-14H2,1-4H3;1H
InChIKeyVQEWEUBMDKAKQX-UHFFFAOYSA-N
XLogP5.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.89
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze undecyl 2,2-dimethylpropanoate;hydrochloride 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

heptadecyl 2,2-dimethylpropanoate
CID 568514
1-O-pentadecyl 3-O-pentyl 2,2-dimethylpropanedioate
CID 91733314
1-O-octyl 3-O-undecyl 2,2-dimethylpropanedioate
CID 91714605
1-O-heptadecyl 3-O-undecyl 2,2-dimethylpropanedioate
CID 91714586
dioctyl 2,2,3,3-tetramethylbutanedioate
CID 169094094
1-O-nonyl 3-O-tetradecyl 2,2-dimethylpropanedioate
CID 91714620
1-O-hexyl 3-O-tridecyl 2,2-dimethylpropanedioate
CID 91699185
1-O-octyl 3-O-pentadecyl 2,2-dimethylpropanedioate
CID 91714576
undecyl 2-bromo-2-methylpropanoate
CID 87551125
octadecyl 2-bromo-2-methylpropanoate
CID 71310893
1-O-butyl 3-O-nonyl 2,2-dimethylpropanedioate
CID 91699199
dipentyl 2,2,3,3-tetramethylbutanedioate
CID 151610972

Frequently Asked Questions

What is the IUPAC name of undecyl 2,2-dimethylpropanoate;hydrochloride?
The IUPAC name of undecyl 2,2-dimethylpropanoate;hydrochloride (CID 174740380) is undecyl 2,2-dimethylpropanoate;hydrochloride.
What is the SMILES notation for undecyl 2,2-dimethylpropanoate;hydrochloride?
The canonical SMILES for undecyl 2,2-dimethylpropanoate;hydrochloride is CCCCCCCCCCCOC(=O)C(C)(C)C.Cl.
What is the InChIKey of undecyl 2,2-dimethylpropanoate;hydrochloride?
The InChIKey is VQEWEUBMDKAKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O2.ClH/c1-5-6-7-8-9-10-11-12-13-14-18-15(17)16(2,3)4;/h5-14H2,1-4H3;1H.
What are the key properties of undecyl 2,2-dimethylpropanoate;hydrochloride?
undecyl 2,2-dimethylpropanoate;hydrochloride has a molecular weight of 292.89 g/mol, XLogP of 5.53, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for undecyl 2,2-dimethylpropanoate;hydrochloride is sourced from PubChem (CID 174740380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).