5-chloroheptyl acetate

C9H17ClO2 — CID 527863

IUPAC5-chloroheptyl acetate
SMILESCCC(Cl)CCCCOC(C)=O
InChIInChI=1S/C9H17ClO2/c1-3-9(10)6-4-5-7-12-8(2)11/h9H,3-7H2,1-2H3
InChIKeyYVOMDINZHHPERG-UHFFFAOYSA-N
MW192.69 g/mol
LogP2.74
Rot. Bonds6

About 5-chloroheptyl acetate

5-chloroheptyl acetate (PubChem CID 527863) has the molecular formula C9H17ClO2 and a molecular weight of 192.69 g/mol. Its IUPAC name is 5-chloroheptyl acetate.

Molecular Properties

Compound Name5-chloroheptyl acetate
PubChem CID527863
Molecular FormulaC9H17ClO2
Molecular Weight192.69 g/mol
Exact Mass192.09
IUPAC Name5-chloroheptyl acetate
SMILESCCC(Cl)CCCCOC(C)=O
InChIInChI=1S/C9H17ClO2/c1-3-9(10)6-4-5-7-12-8(2)11/h9H,3-7H2,1-2H3
InChIKeyYVOMDINZHHPERG-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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Related Compounds

8-chlorododecyl acetate
CID 527906
11-chlorohexadecyl acetate
CID 527909
6-chlorotetradecyl acetate
CID 527961
5-chlorohexadecyl acetate
CID 527919
5,5-dichloropentyl acetate
CID 57290861
4-chlorododecyl acetate
CID 527902
[(8S)-8-methyldecyl] acetate
CID 139653084
[(14R)-14-methylhexadecyl] acetate
CID 102479954
6-(hydroxymethyl)octyl acetate
CID 175369480
6-methylheptyl acetate
CID 175958030
11-acetyloxyundecyl acetate
CID 87784419
7-(3-chloropentanoyloxy)heptyl 3-chloropentanoate
CID 146451348

Frequently Asked Questions

What is the IUPAC name of 5-chloroheptyl acetate?
The IUPAC name of 5-chloroheptyl acetate (CID 527863) is 5-chloroheptyl acetate.
What is the SMILES notation for 5-chloroheptyl acetate?
The canonical SMILES for 5-chloroheptyl acetate is CCC(Cl)CCCCOC(C)=O.
What is the InChIKey of 5-chloroheptyl acetate?
The InChIKey is YVOMDINZHHPERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17ClO2/c1-3-9(10)6-4-5-7-12-8(2)11/h9H,3-7H2,1-2H3.
What are the key properties of 5-chloroheptyl acetate?
5-chloroheptyl acetate 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 5-chloroheptyl acetate is sourced from PubChem (CID 527863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).