3-chloropropyl undec-2-enoate

C14H25ClO2 — CID 90983071

IUPAC3-chloropropyl undec-2-enoate
SMILESCCCCCCCCC=CC(=O)OCCCCl
InChIInChI=1S/C14H25ClO2/c1-2-3-4-5-6-7-8-9-11-14(16)17-13-10-12-15/h9,11H,2-8,10,12-13H2,1H3
InChIKeyWFUYEJLSKYOWKC-UHFFFAOYSA-N
MW260.81 g/mol
LogP4.47
Rot. Bonds11

About 3-chloropropyl undec-2-enoate

3-chloropropyl undec-2-enoate (PubChem CID 90983071) has the molecular formula C14H25ClO2 and a molecular weight of 260.81 g/mol. Its IUPAC name is 3-chloropropyl undec-2-enoate.

Molecular Properties

Compound Name3-chloropropyl undec-2-enoate
PubChem CID90983071
Molecular FormulaC14H25ClO2
Molecular Weight260.81 g/mol
Exact Mass260.15
IUPAC Name3-chloropropyl undec-2-enoate
SMILESCCCCCCCCC=CC(=O)OCCCCl
InChIInChI=1S/C14H25ClO2/c1-2-3-4-5-6-7-8-9-11-14(16)17-13-10-12-15/h9,11H,2-8,10,12-13H2,1H3
InChIKeyWFUYEJLSKYOWKC-UHFFFAOYSA-N
XLogP4.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.81
LogP ≤ 54.47
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-decenoate, (2E)-
CID 5463904
Butyl 2-decenoate
CID 5463906
2-Dodecenoic acid, ethyl ester, (2E)-
CID 11287580
2-Nonenoic acid, ethyl ester
CID 5364389
Ethyl (E)-2-nonenoate
CID 12277543
(Z)-3-Dodecenyl (E)-2-butenoate
CID 9813716
Ethyl dodec-2-enoate
CID 53401860
Butyl dec-2-enoate
CID 73555259
Ethyl dec-2-enoate
CID 533700
Ethyl octadec-2-enoate
CID 54003728
Ethyl docos-2-enoate
CID 71344663
Butyl trans-2-nonenoate
CID 13430157

Frequently Asked Questions

What is the IUPAC name of 3-chloropropyl undec-2-enoate?
The IUPAC name of 3-chloropropyl undec-2-enoate (CID 90983071) is 3-chloropropyl undec-2-enoate.
What is the SMILES notation for 3-chloropropyl undec-2-enoate?
The canonical SMILES for 3-chloropropyl undec-2-enoate is CCCCCCCCC=CC(=O)OCCCCl.
What is the InChIKey of 3-chloropropyl undec-2-enoate?
The InChIKey is WFUYEJLSKYOWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25ClO2/c1-2-3-4-5-6-7-8-9-11-14(16)17-13-10-12-15/h9,11H,2-8,10,12-13H2,1H3.
What are the key properties of 3-chloropropyl undec-2-enoate?
3-chloropropyl undec-2-enoate has a molecular weight of 260.81 g/mol, XLogP of 4.47, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloropropyl undec-2-enoate is sourced from PubChem (CID 90983071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).