3-chloropropyl tridecanoate

C16H31ClO2 — CID 162712802

IUPAC3-chloropropyl tridecanoate
SMILESCCCCCCCCCCCCC(=O)OCCCCl
InChIInChI=1S/C16H31ClO2/c1-2-3-4-5-6-7-8-9-10-11-13-16(18)19-15-12-14-17/h2-15H2,1H3
InChIKeyRWNRNAXGDXQHAC-UHFFFAOYSA-N
MW290.88 g/mol
LogP5.47
Rot. Bonds14

About 3-chloropropyl tridecanoate

3-chloropropyl tridecanoate (PubChem CID 162712802) has the molecular formula C16H31ClO2 and a molecular weight of 290.88 g/mol. Its IUPAC name is 3-chloropropyl tridecanoate.

Molecular Properties

Compound Name3-chloropropyl tridecanoate
PubChem CID162712802
Molecular FormulaC16H31ClO2
Molecular Weight290.88 g/mol
Exact Mass290.20
IUPAC Name3-chloropropyl tridecanoate
SMILESCCCCCCCCCCCCC(=O)OCCCCl
InChIInChI=1S/C16H31ClO2/c1-2-3-4-5-6-7-8-9-10-11-13-16(18)19-15-12-14-17/h2-15H2,1H3
InChIKeyRWNRNAXGDXQHAC-UHFFFAOYSA-N
XLogP5.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.88
LogP ≤ 55.47
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

6-O-(8-chlorooctyl) 1-O-pentadecyl hexanedioate
CID 91714118
10-O-(8-chlorooctyl) 1-O-decyl decanedioate
CID 91729595
6-O-(10-chlorodecyl) 1-O-hexyl hexanedioate
CID 91713998
pentyl 5-chloropentanoate
CID 522389
5-O-(8-chlorooctyl) 1-O-octyl pentanedioate
CID 91709216
2-chloroethyl heptadecanoate
CID 527774
4-O-(10-chlorodecyl) 1-O-undecyl butanedioate
CID 91702151
4-O-(8-chlorooctyl) 1-O-hexyl butanedioate
CID 91702113
1-O-hexyl 10-O-octyl decanedioate
CID 91729377
decyl tridecanoate
CID 54021367
tridecyl heptacosanoate
CID 168953402
hentriacontyl icosanoate
CID 53492809

Frequently Asked Questions

What is the IUPAC name of 3-chloropropyl tridecanoate?
The IUPAC name of 3-chloropropyl tridecanoate (CID 162712802) is 3-chloropropyl tridecanoate.
What is the SMILES notation for 3-chloropropyl tridecanoate?
The canonical SMILES for 3-chloropropyl tridecanoate is CCCCCCCCCCCCC(=O)OCCCCl.
What is the InChIKey of 3-chloropropyl tridecanoate?
The InChIKey is RWNRNAXGDXQHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31ClO2/c1-2-3-4-5-6-7-8-9-10-11-13-16(18)19-15-12-14-17/h2-15H2,1H3.
What are the key properties of 3-chloropropyl tridecanoate?
3-chloropropyl tridecanoate has a molecular weight of 290.88 g/mol, XLogP of 5.47, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloropropyl tridecanoate is sourced from PubChem (CID 162712802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).