1,2-dichloropropan-2-yl heptanoate

C10H18Cl2O2 — CID 525096

IUPAC1,2-dichloropropan-2-yl heptanoate
SMILESCCCCCCC(=O)OC(C)(Cl)CCl
InChIInChI=1S/C10H18Cl2O2/c1-3-4-5-6-7-9(13)14-10(2,12)8-11/h3-8H2,1-2H3
InChIKeyFPZTZMYOEFDHBQ-UHFFFAOYSA-N
MW241.16 g/mol
LogP3.69
Rot. Bonds7

About 1,2-dichloropropan-2-yl heptanoate

1,2-dichloropropan-2-yl heptanoate (PubChem CID 525096) has the molecular formula C10H18Cl2O2 and a molecular weight of 241.16 g/mol. Its IUPAC name is 1,2-dichloropropan-2-yl heptanoate.

Molecular Properties

Compound Name1,2-dichloropropan-2-yl heptanoate
PubChem CID525096
Molecular FormulaC10H18Cl2O2
Molecular Weight241.16 g/mol
Exact Mass240.07
IUPAC Name1,2-dichloropropan-2-yl heptanoate
SMILESCCCCCCC(=O)OC(C)(Cl)CCl
InChIInChI=1S/C10H18Cl2O2/c1-3-4-5-6-7-9(13)14-10(2,12)8-11/h3-8H2,1-2H3
InChIKeyFPZTZMYOEFDHBQ-UHFFFAOYSA-N
XLogP3.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.16
LogP ≤ 53.69
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'}

Analyze 1,2-dichloropropan-2-yl heptanoate 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

1,2-dichloropropan-2-yl hexanoate
CID 525091
tert-butyl octacosanoate
CID 174872722
tert-butyl decanoate;hydrochloride
CID 172828660
tert-butyl decanoate;hydrobromide
CID 172791977
butane;tert-butyl nonanoate
CID 175191905
tert-butyl dodecanoate;hydrate
CID 159574999
2-fluoropropan-2-yl hexadecanoate
CID 175252629
1,1-diaminoethyl octadecanoate
CID 18692830
1,2-dichloropropan-2-yl 2-chloroacetate
CID 71346573
tert-butyl heptanoate;dimethylphosphane
CID 175245603
tert-butyl 6-oxotetradecanoate
CID 134901927
9-methylnonadecan-9-yl octadecanoate
CID 87086259

Frequently Asked Questions

What is the IUPAC name of 1,2-dichloropropan-2-yl heptanoate?
The IUPAC name of 1,2-dichloropropan-2-yl heptanoate (CID 525096) is 1,2-dichloropropan-2-yl heptanoate.
What is the SMILES notation for 1,2-dichloropropan-2-yl heptanoate?
The canonical SMILES for 1,2-dichloropropan-2-yl heptanoate is CCCCCCC(=O)OC(C)(Cl)CCl.
What is the InChIKey of 1,2-dichloropropan-2-yl heptanoate?
The InChIKey is FPZTZMYOEFDHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18Cl2O2/c1-3-4-5-6-7-9(13)14-10(2,12)8-11/h3-8H2,1-2H3.
What are the key properties of 1,2-dichloropropan-2-yl heptanoate?
1,2-dichloropropan-2-yl heptanoate has a molecular weight of 241.16 g/mol, XLogP of 3.69, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dichloropropan-2-yl heptanoate is sourced from PubChem (CID 525096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).