methyl 5-chloro-3-propan-2-ylpent-4-enoate

C9H15ClO2 — CID 171036575

IUPACmethyl 5-chloro-3-propan-2-ylpent-4-enoate
SMILESCOC(=O)CC(C=CCl)C(C)C
InChIInChI=1S/C9H15ClO2/c1-7(2)8(4-5-10)6-9(11)12-3/h4-5,7-8H,6H2,1-3H3
InChIKeyDWOPHMCARVLZMG-UHFFFAOYSA-N
MW190.67 g/mol
LogP2.57
Rot. Bonds4

About methyl 5-chloro-3-propan-2-ylpent-4-enoate

methyl 5-chloro-3-propan-2-ylpent-4-enoate (PubChem CID 171036575) has the molecular formula C9H15ClO2 and a molecular weight of 190.67 g/mol. Its IUPAC name is methyl 5-chloro-3-propan-2-ylpent-4-enoate.

Molecular Properties

Compound Namemethyl 5-chloro-3-propan-2-ylpent-4-enoate
PubChem CID171036575
Molecular FormulaC9H15ClO2
Molecular Weight190.67 g/mol
Exact Mass190.08
IUPAC Namemethyl 5-chloro-3-propan-2-ylpent-4-enoate
SMILESCOC(=O)CC(C=CCl)C(C)C
InChIInChI=1S/C9H15ClO2/c1-7(2)8(4-5-10)6-9(11)12-3/h4-5,7-8H,6H2,1-3H3
InChIKeyDWOPHMCARVLZMG-UHFFFAOYSA-N
XLogP2.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.67
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl (E)-6-oxo-3-propan-2-ylhept-4-enoate
CID 90472497
methyl 3,4-dimethylpentanoate
CID 554058
methyl 3,3-dichloropropanoate
CID 522760
methyl 3,4-bis(sulfanyl)butanoate
CID 91340238
azane;methyl 3-methylbutanoate;hydrochloride
CID 175434492
methyl (3S)-5-chloro-3-methyl-5-oxopentanoate
CID 86665257
methyl (3S)-3-aminobutanoate;hydrochloride
CID 53487346
methyl 3-(hydroxyamino)butanoate
CID 103282672
methyl (3R)-3-(phosphanylamino)butanoate
CID 59118777
methyl (3S)-4-amino-3-methyl-4-oxobutanoate
CID 146955402
(2R)-4-methoxy-2-methyl-4-oxobutanoic acid
CID 6398856
methyl 3-(aminomethyl)-4-methylpentanoate
CID 66096191

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-3-propan-2-ylpent-4-enoate?
The IUPAC name of methyl 5-chloro-3-propan-2-ylpent-4-enoate (CID 171036575) is methyl 5-chloro-3-propan-2-ylpent-4-enoate.
What is the SMILES notation for methyl 5-chloro-3-propan-2-ylpent-4-enoate?
The canonical SMILES for methyl 5-chloro-3-propan-2-ylpent-4-enoate is COC(=O)CC(C=CCl)C(C)C.
What is the InChIKey of methyl 5-chloro-3-propan-2-ylpent-4-enoate?
The InChIKey is DWOPHMCARVLZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClO2/c1-7(2)8(4-5-10)6-9(11)12-3/h4-5,7-8H,6H2,1-3H3.
What are the key properties of methyl 5-chloro-3-propan-2-ylpent-4-enoate?
methyl 5-chloro-3-propan-2-ylpent-4-enoate has a molecular weight of 190.67 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-3-propan-2-ylpent-4-enoate is sourced from PubChem (CID 171036575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).