heptyl 2-chloro-2-methylpropanoate

C11H20ClO2+ — CID 169075799

IUPACheptyl 2-chloro-2-methylpropanoate
SMILES[CH2+]CCCCCCOC(=O)C(C)(C)Cl
InChIInChI=1S/C11H20ClO2/c1-4-5-6-7-8-9-14-10(13)11(2,3)12/h1,4-9H2,2-3H3/q+1
InChIKeyLRKAPRNIGOKYEX-UHFFFAOYSA-N
MW219.73 g/mol
LogP3.33
Rot. Bonds7

About heptyl 2-chloro-2-methylpropanoate

heptyl 2-chloro-2-methylpropanoate (PubChem CID 169075799) has the molecular formula C11H20ClO2+ and a molecular weight of 219.73 g/mol. Its IUPAC name is heptyl 2-chloro-2-methylpropanoate.

Molecular Properties

Compound Nameheptyl 2-chloro-2-methylpropanoate
PubChem CID169075799
Molecular FormulaC11H20ClO2+
Molecular Weight219.73 g/mol
Exact Mass219.11
IUPAC Nameheptyl 2-chloro-2-methylpropanoate
SMILES[CH2+]CCCCCCOC(=O)C(C)(C)Cl
InChIInChI=1S/C11H20ClO2/c1-4-5-6-7-8-9-14-10(13)11(2,3)12/h1,4-9H2,2-3H3/q+1
InChIKeyLRKAPRNIGOKYEX-UHFFFAOYSA-N
XLogP3.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.73
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze heptyl 2-chloro-2-methylpropanoate 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

hexyl 3,3,3-trichloro-2,2-dimethylpropanoate
CID 15001330
13-(2,2-dimethylbutanoyloxy)tridecyl 2,2-dimethylbutanoate
CID 160888963
1-O-octyl 3-O-pentadecyl 2,2-dimethylpropanedioate
CID 91714576
6-chlorohexyl 2,2,2-trichloroacetate
CID 13030378
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
heptadecyl 2,2-dimethylpropanoate
CID 568514
1-O-nonyl 3-O-tetradecyl 2,2-dimethylpropanedioate
CID 91714620
1-O-hexyl 3-O-tridecyl 2,2-dimethylpropanedioate
CID 91699185
2-(2-methylprop-2-enoyloxy)ethyl 2-chloro-2-methylpropanoate
CID 20815885

Frequently Asked Questions

What is the IUPAC name of heptyl 2-chloro-2-methylpropanoate?
The IUPAC name of heptyl 2-chloro-2-methylpropanoate (CID 169075799) is heptyl 2-chloro-2-methylpropanoate.
What is the SMILES notation for heptyl 2-chloro-2-methylpropanoate?
The canonical SMILES for heptyl 2-chloro-2-methylpropanoate is [CH2+]CCCCCCOC(=O)C(C)(C)Cl.
What is the InChIKey of heptyl 2-chloro-2-methylpropanoate?
The InChIKey is LRKAPRNIGOKYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20ClO2/c1-4-5-6-7-8-9-14-10(13)11(2,3)12/h1,4-9H2,2-3H3/q+1.
What are the key properties of heptyl 2-chloro-2-methylpropanoate?
heptyl 2-chloro-2-methylpropanoate has a molecular weight of 219.73 g/mol, XLogP of 3.33, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 2-chloro-2-methylpropanoate is sourced from PubChem (CID 169075799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).