1-chloropropyl octanoate

C11H21ClO2 — CID 177226407

IUPAC1-chloropropyl octanoate
SMILESCCCCCCCC(=O)OC(Cl)CC
InChIInChI=1S/C11H21ClO2/c1-3-5-6-7-8-9-11(13)14-10(12)4-2/h10H,3-9H2,1-2H3
InChIKeyMCRJNUSWGWPNHR-UHFFFAOYSA-N
MW220.74 g/mol
LogP3.87
Rot. Bonds8

About 1-chloropropyl octanoate

1-chloropropyl octanoate (PubChem CID 177226407) has the molecular formula C11H21ClO2 and a molecular weight of 220.74 g/mol. Its IUPAC name is 1-chloropropyl octanoate.

Molecular Properties

Compound Name1-chloropropyl octanoate
PubChem CID177226407
Molecular FormulaC11H21ClO2
Molecular Weight220.74 g/mol
Exact Mass220.12
IUPAC Name1-chloropropyl octanoate
SMILESCCCCCCCC(=O)OC(Cl)CC
InChIInChI=1S/C11H21ClO2/c1-3-5-6-7-8-9-11(13)14-10(12)4-2/h10H,3-9H2,1-2H3
InChIKeyMCRJNUSWGWPNHR-UHFFFAOYSA-N
XLogP3.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.74
LogP ≤ 53.87
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

bis(1-chloropentyl) dodecanedioate
CID 174646222
1-hydroxypropyl hexadecanoate
CID 20514368
1-hydroxypropyl tetradecanoate
CID 20514336
1-hydroxypropyl icosanoate
CID 155673375
3-nonanoyloxybutan-2-yl nonanoate
CID 3050129
propan-2-yl undecanoate
CID 3016538
dihydroxymethyl nonanoate
CID 118275765
1-aminopropyl hexadecanoate
CID 87346245
1-icosanoyloxydodecyl icosanoate
CID 121388091
1-octadecanoyloxyoctyl octadecanoate
CID 140629653
1-pentadecanoyloxyoctyl pentadecanoate
CID 140629767
1-hydroxyethyl hexadecanoate
CID 87454687

Frequently Asked Questions

What is the IUPAC name of 1-chloropropyl octanoate?
The IUPAC name of 1-chloropropyl octanoate (CID 177226407) is 1-chloropropyl octanoate.
What is the SMILES notation for 1-chloropropyl octanoate?
The canonical SMILES for 1-chloropropyl octanoate is CCCCCCCC(=O)OC(Cl)CC.
What is the InChIKey of 1-chloropropyl octanoate?
The InChIKey is MCRJNUSWGWPNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21ClO2/c1-3-5-6-7-8-9-11(13)14-10(12)4-2/h10H,3-9H2,1-2H3.
What are the key properties of 1-chloropropyl octanoate?
1-chloropropyl octanoate has a molecular weight of 220.74 g/mol, XLogP of 3.87, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloropropyl octanoate is sourced from PubChem (CID 177226407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).