pent-4-en-2-yl 3-chlorobutanoate

C9H15ClO2 — CID 527686

IUPACpent-4-en-2-yl 3-chlorobutanoate
SMILESC=CCC(C)OC(=O)CC(C)Cl
InChIInChI=1S/C9H15ClO2/c1-4-5-8(3)12-9(11)6-7(2)10/h4,7-8H,1,5-6H2,2-3H3
InChIKeyRUERZEALDPSSDN-UHFFFAOYSA-N
MW190.67 g/mol
LogP2.51
Rot. Bonds5

About pent-4-en-2-yl 3-chlorobutanoate

pent-4-en-2-yl 3-chlorobutanoate (PubChem CID 527686) has the molecular formula C9H15ClO2 and a molecular weight of 190.67 g/mol. Its IUPAC name is pent-4-en-2-yl 3-chlorobutanoate.

Molecular Properties

Compound Namepent-4-en-2-yl 3-chlorobutanoate
PubChem CID527686
Molecular FormulaC9H15ClO2
Molecular Weight190.67 g/mol
Exact Mass190.08
IUPAC Namepent-4-en-2-yl 3-chlorobutanoate
SMILESC=CCC(C)OC(=O)CC(C)Cl
InChIInChI=1S/C9H15ClO2/c1-4-5-8(3)12-9(11)6-7(2)10/h4,7-8H,1,5-6H2,2-3H3
InChIKeyRUERZEALDPSSDN-UHFFFAOYSA-N
XLogP2.51
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 ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

pent-4-en-2-yl 4-chloro-4-oxobutanoate
CID 91710630
pent-4-en-2-yl 3,3,3-trichloropropanoate
CID 102386308
[(2R)-pent-4-en-2-yl] acetate
CID 11040717
[(2S)-pent-4-en-2-yl] (3R)-3-amino-3-phenylpropanoate
CID 86714915
pent-4-en-2-yl 3-amino-3-phenylpropanoate
CID 118867225
pent-4-en-2-yl 2,2,2-triaminoacetate
CID 173458415
pent-4-enyl 3-chlorobutanoate
CID 527693
1-O-(2-methylpropyl) 10-O-pent-4-en-2-yl decanedioate
CID 91729142
1-O-hexyl 10-O-pent-4-en-2-yl decanedioate
CID 91729319
1-O-octyl 6-O-pent-4-en-2-yl hexanedioate
CID 91713336
pent-4-en-2-yl 2,3,4,5,6-pentafluorobenzoate
CID 86142613
[(2R)-pent-4-en-2-yl] 3-(pent-4-enoylamino)-3-phenylpropanoate
CID 118866987

Frequently Asked Questions

What is the IUPAC name of pent-4-en-2-yl 3-chlorobutanoate?
The IUPAC name of pent-4-en-2-yl 3-chlorobutanoate (CID 527686) is pent-4-en-2-yl 3-chlorobutanoate.
What is the SMILES notation for pent-4-en-2-yl 3-chlorobutanoate?
The canonical SMILES for pent-4-en-2-yl 3-chlorobutanoate is C=CCC(C)OC(=O)CC(C)Cl.
What is the InChIKey of pent-4-en-2-yl 3-chlorobutanoate?
The InChIKey is RUERZEALDPSSDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClO2/c1-4-5-8(3)12-9(11)6-7(2)10/h4,7-8H,1,5-6H2,2-3H3.
What are the key properties of pent-4-en-2-yl 3-chlorobutanoate?
pent-4-en-2-yl 3-chlorobutanoate has a molecular weight of 190.67 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pent-4-en-2-yl 3-chlorobutanoate is sourced from PubChem (CID 527686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).