prop-2-enyl (E)-3-chlorooct-2-enoate

C11H17ClO2 — CID 11117470

IUPACprop-2-enyl (E)-3-chlorooct-2-enoate
SMILESC=CCOC(=O)/C=C(/Cl)CCCCC
InChIInChI=1S/C11H17ClO2/c1-3-5-6-7-10(12)9-11(13)14-8-4-2/h4,9H,2-3,5-8H2,1H3/b10-9+
InChIKeyGKPQZBDGNSNVMR-MDZDMXLPSA-N
MW216.71 g/mol
LogP3.42
Rot. Bonds7

About prop-2-enyl (E)-3-chlorooct-2-enoate

prop-2-enyl (E)-3-chlorooct-2-enoate (PubChem CID 11117470) has the molecular formula C11H17ClO2 and a molecular weight of 216.71 g/mol. Its IUPAC name is prop-2-enyl (E)-3-chlorooct-2-enoate.

Molecular Properties

Compound Nameprop-2-enyl (E)-3-chlorooct-2-enoate
PubChem CID11117470
Molecular FormulaC11H17ClO2
Molecular Weight216.71 g/mol
Exact Mass216.09
IUPAC Nameprop-2-enyl (E)-3-chlorooct-2-enoate
SMILESC=CCOC(=O)/C=C(/Cl)CCCCC
InChIInChI=1S/C11H17ClO2/c1-3-5-6-7-10(12)9-11(13)14-8-4-2/h4,9H,2-3,5-8H2,1H3/b10-9+
InChIKeyGKPQZBDGNSNVMR-MDZDMXLPSA-N
XLogP3.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.71
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl (E)-2-heptenoate
CID 5358363
Ethyl 2-octenoate, (2E)-
CID 5364399
2-Octen-1-yl acetate, (2E)-
CID 5463875
Oct-2-enyl acetate
CID 102248
Butyl oct-2-enoate
CID 93661
Ethyl (2Z)-oct-2-enoate
CID 5352768
Ethyl (E)-2-octenoate
CID 23832
Ethyl (2E,6Z)-dodeca-2,6-dienoate
CID 6438206
2-Octenyl acetate
CID 12807117
2-Nonenoic acid, ethyl ester
CID 5364389
2-Octenoic acid, butyl ester
CID 6427116
Ethyl (E)-2-nonenoate
CID 12277543

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (E)-3-chlorooct-2-enoate?
The IUPAC name of prop-2-enyl (E)-3-chlorooct-2-enoate (CID 11117470) is prop-2-enyl (E)-3-chlorooct-2-enoate.
What is the SMILES notation for prop-2-enyl (E)-3-chlorooct-2-enoate?
The canonical SMILES for prop-2-enyl (E)-3-chlorooct-2-enoate is C=CCOC(=O)/C=C(/Cl)CCCCC.
What is the InChIKey of prop-2-enyl (E)-3-chlorooct-2-enoate?
The InChIKey is GKPQZBDGNSNVMR-MDZDMXLPSA-N. The full InChI is InChI=1S/C11H17ClO2/c1-3-5-6-7-10(12)9-11(13)14-8-4-2/h4,9H,2-3,5-8H2,1H3/b10-9+.
What are the key properties of prop-2-enyl (E)-3-chlorooct-2-enoate?
prop-2-enyl (E)-3-chlorooct-2-enoate has a molecular weight of 216.71 g/mol, XLogP of 3.42, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (E)-3-chlorooct-2-enoate is sourced from PubChem (CID 11117470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).