butan-2-yl (E)-5-chloropent-4-enoate

C9H15ClO2 — CID 167613543

IUPACbutan-2-yl (E)-5-chloropent-4-enoate
SMILESCCC(C)OC(=O)CC/C=C/Cl
InChIInChI=1S/C9H15ClO2/c1-3-8(2)12-9(11)6-4-5-7-10/h5,7-8H,3-4,6H2,1-2H3/b7-5+
InChIKeyLKDDFCPAEFIFMK-FNORWQNLSA-N
MW190.67 g/mol
LogP2.86
Rot. Bonds5

About butan-2-yl (E)-5-chloropent-4-enoate

butan-2-yl (E)-5-chloropent-4-enoate (PubChem CID 167613543) has the molecular formula C9H15ClO2 and a molecular weight of 190.67 g/mol. Its IUPAC name is butan-2-yl (E)-5-chloropent-4-enoate.

Molecular Properties

Compound Namebutan-2-yl (E)-5-chloropent-4-enoate
PubChem CID167613543
Molecular FormulaC9H15ClO2
Molecular Weight190.67 g/mol
Exact Mass190.08
IUPAC Namebutan-2-yl (E)-5-chloropent-4-enoate
SMILESCCC(C)OC(=O)CC/C=C/Cl
InChIInChI=1S/C9H15ClO2/c1-3-8(2)12-9(11)6-4-5-7-10/h5,7-8H,3-4,6H2,1-2H3/b7-5+
InChIKeyLKDDFCPAEFIFMK-FNORWQNLSA-N
XLogP2.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.67
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-Pentenoic acid isopropyl ester
CID 143866
Ethyl (4e)-5-chloropent-4-enoate
CID 71664831
Ethyl (4z)-5-chloropent-4-enoate
CID 129770111
4-Pentenoic acid, 3-chloro-, methyl ester
CID 574806
Ethyl 3-chloropent-4-enoate
CID 11194508
Methyl (4e)-2-butoxy-5-chloropent-4-enoate
CID 129771069
Methyl (4z)-2-butoxy-5-chloropent-4-enoate
CID 129771155
Propan-2-yl 2,2-dichloropent-4-enoate
CID 135032026
Propanoic acid, 2-chloro, 1-methyl-3-butenyl ester
CID 523723
Propanoic acid, 2-chloro, 4-pentenyl ester
CID 523725
Propanoic acid, 3-chloro, 1-methyl-3-butenyl ester
CID 523728
Butanoic acid, 2-chloro, 1-methyl-3-butenyl ester
CID 527674

Frequently Asked Questions

What is the IUPAC name of butan-2-yl (E)-5-chloropent-4-enoate?
The IUPAC name of butan-2-yl (E)-5-chloropent-4-enoate (CID 167613543) is butan-2-yl (E)-5-chloropent-4-enoate.
What is the SMILES notation for butan-2-yl (E)-5-chloropent-4-enoate?
The canonical SMILES for butan-2-yl (E)-5-chloropent-4-enoate is CCC(C)OC(=O)CC/C=C/Cl.
What is the InChIKey of butan-2-yl (E)-5-chloropent-4-enoate?
The InChIKey is LKDDFCPAEFIFMK-FNORWQNLSA-N. The full InChI is InChI=1S/C9H15ClO2/c1-3-8(2)12-9(11)6-4-5-7-10/h5,7-8H,3-4,6H2,1-2H3/b7-5+.
What are the key properties of butan-2-yl (E)-5-chloropent-4-enoate?
butan-2-yl (E)-5-chloropent-4-enoate has a molecular weight of 190.67 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl (E)-5-chloropent-4-enoate is sourced from PubChem (CID 167613543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).