ethyl (E)-7-acetyloxy-4-chlorohept-5-enoate

C11H17ClO4 — CID 134980785

IUPACethyl (E)-7-acetyloxy-4-chlorohept-5-enoate
SMILESCCOC(=O)CCC(Cl)/C=C/COC(C)=O
InChIInChI=1S/C11H17ClO4/c1-3-15-11(14)7-6-10(12)5-4-8-16-9(2)13/h4-5,10H,3,6-8H2,1-2H3/b5-4+
InChIKeyWGMFDPREASTUBG-SNAWJCMRSA-N
MW248.71 g/mol
LogP2.06
Rot. Bonds7

About ethyl (E)-7-acetyloxy-4-chlorohept-5-enoate

ethyl (E)-7-acetyloxy-4-chlorohept-5-enoate (PubChem CID 134980785) has the molecular formula C11H17ClO4 and a molecular weight of 248.71 g/mol. Its IUPAC name is ethyl (E)-7-acetyloxy-4-chlorohept-5-enoate.

Molecular Properties

Compound Nameethyl (E)-7-acetyloxy-4-chlorohept-5-enoate
PubChem CID134980785
Molecular FormulaC11H17ClO4
Molecular Weight248.71 g/mol
Exact Mass248.08
IUPAC Nameethyl (E)-7-acetyloxy-4-chlorohept-5-enoate
SMILESCCOC(=O)CCC(Cl)/C=C/COC(C)=O
InChIInChI=1S/C11H17ClO4/c1-3-15-11(14)7-6-10(12)5-4-8-16-9(2)13/h4-5,10H,3,6-8H2,1-2H3/b5-4+
InChIKeyWGMFDPREASTUBG-SNAWJCMRSA-N
XLogP2.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.71
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Hexenyl pentanoate, (2E)-
CID 5352974
Hex-2-en-1-yl pentanoate
CID 92571
ethyl (E)-4-acetyloxy-7-chlorohept-5-enoate
CID 134900703
(Z)-2-Hexenyl pentanoate
CID 21159478
5-Chlorovaleric acid, oct-3-en-2-yl ester
CID 5353033
5-Chlorovaleric acid, undec-2-enyl ester
CID 5353034
Glutaric acid, hex-2-en-1-yl 2,2-dichloroethyl ester
CID 91707105
9-Chloro-(z)-5-nonenyl acetate
CID 15705026
(3S,5S)-3-chloro-5-[(E)-pent-1-enyl]oxolan-2-one
CID 131247555
[(E)-6-chlorohex-2-enyl] acetate
CID 15636907
butyl (E)-4-chlorohept-2-enoate
CID 20288714
ethyl (E)-7-chlorohept-5-enoate
CID 20392011

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-7-acetyloxy-4-chlorohept-5-enoate?
The IUPAC name of ethyl (E)-7-acetyloxy-4-chlorohept-5-enoate (CID 134980785) is ethyl (E)-7-acetyloxy-4-chlorohept-5-enoate.
What is the SMILES notation for ethyl (E)-7-acetyloxy-4-chlorohept-5-enoate?
The canonical SMILES for ethyl (E)-7-acetyloxy-4-chlorohept-5-enoate is CCOC(=O)CCC(Cl)/C=C/COC(C)=O.
What is the InChIKey of ethyl (E)-7-acetyloxy-4-chlorohept-5-enoate?
The InChIKey is WGMFDPREASTUBG-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H17ClO4/c1-3-15-11(14)7-6-10(12)5-4-8-16-9(2)13/h4-5,10H,3,6-8H2,1-2H3/b5-4+.
What are the key properties of ethyl (E)-7-acetyloxy-4-chlorohept-5-enoate?
ethyl (E)-7-acetyloxy-4-chlorohept-5-enoate has a molecular weight of 248.71 g/mol, XLogP of 2.06, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-7-acetyloxy-4-chlorohept-5-enoate is sourced from PubChem (CID 134980785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).