heptan-2-yl 2-chloroacetate

C9H17ClO2 — CID 11735680

IUPACheptan-2-yl 2-chloroacetate
SMILESCCCCCC(C)OC(=O)CCl
InChIInChI=1S/C9H17ClO2/c1-3-4-5-6-8(2)12-9(11)7-10/h8H,3-7H2,1-2H3
InChIKeyGKOMRSJNZZXVMU-UHFFFAOYSA-N
MW192.69 g/mol
LogP2.74
Rot. Bonds6

About heptan-2-yl 2-chloroacetate

heptan-2-yl 2-chloroacetate (PubChem CID 11735680) has the molecular formula C9H17ClO2 and a molecular weight of 192.69 g/mol. Its IUPAC name is heptan-2-yl 2-chloroacetate.

Molecular Properties

Compound Nameheptan-2-yl 2-chloroacetate
PubChem CID11735680
Molecular FormulaC9H17ClO2
Molecular Weight192.69 g/mol
Exact Mass192.09
IUPAC Nameheptan-2-yl 2-chloroacetate
SMILESCCCCCC(C)OC(=O)CCl
InChIInChI=1S/C9H17ClO2/c1-3-4-5-6-8(2)12-9(11)7-10/h8H,3-7H2,1-2H3
InChIKeyGKOMRSJNZZXVMU-UHFFFAOYSA-N
XLogP2.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.69
LogP ≤ 52.74
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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Frequently Asked Questions

What is the IUPAC name of heptan-2-yl 2-chloroacetate?
The IUPAC name of heptan-2-yl 2-chloroacetate (CID 11735680) is heptan-2-yl 2-chloroacetate.
What is the SMILES notation for heptan-2-yl 2-chloroacetate?
The canonical SMILES for heptan-2-yl 2-chloroacetate is CCCCCC(C)OC(=O)CCl.
What is the InChIKey of heptan-2-yl 2-chloroacetate?
The InChIKey is GKOMRSJNZZXVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17ClO2/c1-3-4-5-6-8(2)12-9(11)7-10/h8H,3-7H2,1-2H3.
What are the key properties of heptan-2-yl 2-chloroacetate?
heptan-2-yl 2-chloroacetate has a molecular weight of 192.69 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptan-2-yl 2-chloroacetate is sourced from PubChem (CID 11735680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).