1,2-dichloropropan-2-yl hexanoate

C9H16Cl2O2 — CID 525091

IUPAC1,2-dichloropropan-2-yl hexanoate
SMILESCCCCCC(=O)OC(C)(Cl)CCl
InChIInChI=1S/C9H16Cl2O2/c1-3-4-5-6-8(12)13-9(2,11)7-10/h3-7H2,1-2H3
InChIKeyHTCULUNCUAOAOX-UHFFFAOYSA-N
MW227.13 g/mol
LogP3.30
Rot. Bonds6

About 1,2-dichloropropan-2-yl hexanoate

1,2-dichloropropan-2-yl hexanoate (PubChem CID 525091) has the molecular formula C9H16Cl2O2 and a molecular weight of 227.13 g/mol. Its IUPAC name is 1,2-dichloropropan-2-yl hexanoate.

Molecular Properties

Compound Name1,2-dichloropropan-2-yl hexanoate
PubChem CID525091
Molecular FormulaC9H16Cl2O2
Molecular Weight227.13 g/mol
Exact Mass226.05
IUPAC Name1,2-dichloropropan-2-yl hexanoate
SMILESCCCCCC(=O)OC(C)(Cl)CCl
InChIInChI=1S/C9H16Cl2O2/c1-3-4-5-6-8(12)13-9(2,11)7-10/h3-7H2,1-2H3
InChIKeyHTCULUNCUAOAOX-UHFFFAOYSA-N
XLogP3.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.13
LogP ≤ 53.30
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'}

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Related Compounds

1,2-dichloropropan-2-yl heptanoate
CID 525096
tert-butyl octacosanoate
CID 174872722
1,2-dichloropropan-2-yl 2-chloroacetate
CID 71346573
tert-butyl decanoate;hydrochloride
CID 172828660
butane;tert-butyl nonanoate
CID 175191905
tert-butyl decanoate;hydrobromide
CID 172791977
tert-butyl dodecanoate;hydrate
CID 159574999
2-fluoropropan-2-yl hexadecanoate
CID 175252629
1,1-diaminoethyl octadecanoate
CID 18692830
tert-butyl heptanoate;dimethylphosphane
CID 175245603
9-methylnonadecan-9-yl octadecanoate
CID 87086259
tert-butyl octanoate;oxalic acid
CID 175523196

Frequently Asked Questions

What is the IUPAC name of 1,2-dichloropropan-2-yl hexanoate?
The IUPAC name of 1,2-dichloropropan-2-yl hexanoate (CID 525091) is 1,2-dichloropropan-2-yl hexanoate.
What is the SMILES notation for 1,2-dichloropropan-2-yl hexanoate?
The canonical SMILES for 1,2-dichloropropan-2-yl hexanoate is CCCCCC(=O)OC(C)(Cl)CCl.
What is the InChIKey of 1,2-dichloropropan-2-yl hexanoate?
The InChIKey is HTCULUNCUAOAOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16Cl2O2/c1-3-4-5-6-8(12)13-9(2,11)7-10/h3-7H2,1-2H3.
What are the key properties of 1,2-dichloropropan-2-yl hexanoate?
1,2-dichloropropan-2-yl hexanoate has a molecular weight of 227.13 g/mol, XLogP of 3.30, 6 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 hexanoate is sourced from PubChem (CID 525091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).