methyl (E)-5-chlorohex-4-enoate

C7H11ClO2 — CID 88721465

IUPACmethyl (E)-5-chlorohex-4-enoate
SMILESCOC(=O)CC/C=C(\C)Cl
InChIInChI=1S/C7H11ClO2/c1-6(8)4-3-5-7(9)10-2/h4H,3,5H2,1-2H3/b6-4+
InChIKeyDRSDMCTUDRWIRA-GQCTYLIASA-N
MW162.62 g/mol
LogP2.08
Rot. Bonds3

About methyl (E)-5-chlorohex-4-enoate

methyl (E)-5-chlorohex-4-enoate (PubChem CID 88721465) has the molecular formula C7H11ClO2 and a molecular weight of 162.62 g/mol. Its IUPAC name is methyl (E)-5-chlorohex-4-enoate.

Molecular Properties

Compound Namemethyl (E)-5-chlorohex-4-enoate
PubChem CID88721465
Molecular FormulaC7H11ClO2
Molecular Weight162.62 g/mol
Exact Mass162.04
IUPAC Namemethyl (E)-5-chlorohex-4-enoate
SMILESCOC(=O)CC/C=C(\C)Cl
InChIInChI=1S/C7H11ClO2/c1-6(8)4-3-5-7(9)10-2/h4H,3,5H2,1-2H3/b6-4+
InChIKeyDRSDMCTUDRWIRA-GQCTYLIASA-N
XLogP2.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.62
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 5-methylhex-4-enoate
CID 10909672
methyl 5-bromohex-4-enoate
CID 85272039
methyl (4Z,6E)-7-chloroocta-4,6-dienoate
CID 131856006
dimethyl (E)-oct-4-enedioate
CID 15585051
methyl (Z)-10-chloro-10-fluorodec-9-enoate
CID 162624096
methyl (4E,8E)-10-hydroxy-4,8-dimethyldeca-4,8-dienoate
CID 11680207
methyl 13-methyltetradec-12-enoate
CID 24973726
methyl (Z)-oct-4-enoate
CID 5352774
10-methoxy-3,7-dimethyl-10-oxodeca-2,6-dienoic acid
CID 162814763
methyl (E)-6-hydroxy-4-methylhex-4-enoate
CID 5362872
methyl (E,9R,13R)-5,9,13,17-tetramethyloctadec-4-enoate
CID 24840684
methyl 4-methylnona-4,8-dienoate
CID 71333092

Frequently Asked Questions

What is the IUPAC name of methyl (E)-5-chlorohex-4-enoate?
The IUPAC name of methyl (E)-5-chlorohex-4-enoate (CID 88721465) is methyl (E)-5-chlorohex-4-enoate.
What is the SMILES notation for methyl (E)-5-chlorohex-4-enoate?
The canonical SMILES for methyl (E)-5-chlorohex-4-enoate is COC(=O)CC/C=C(\C)Cl.
What is the InChIKey of methyl (E)-5-chlorohex-4-enoate?
The InChIKey is DRSDMCTUDRWIRA-GQCTYLIASA-N. The full InChI is InChI=1S/C7H11ClO2/c1-6(8)4-3-5-7(9)10-2/h4H,3,5H2,1-2H3/b6-4+.
What are the key properties of methyl (E)-5-chlorohex-4-enoate?
methyl (E)-5-chlorohex-4-enoate has a molecular weight of 162.62 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-5-chlorohex-4-enoate is sourced from PubChem (CID 88721465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).