methyl 2-ethenyl-4-methylpentanoate

C9H16O2 — CID 143585264

IUPACmethyl 2-ethenyl-4-methylpentanoate
SMILESC=CC(CC(C)C)C(=O)OC
InChIInChI=1S/C9H16O2/c1-5-8(6-7(2)3)9(10)11-4/h5,7-8H,1,6H2,2-4H3
InChIKeyNESAUKAKHSLPOP-UHFFFAOYSA-N
MW156.22 g/mol
LogP2.01
Rot. Bonds4

About methyl 2-ethenyl-4-methylpentanoate

methyl 2-ethenyl-4-methylpentanoate (PubChem CID 143585264) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is methyl 2-ethenyl-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-ethenyl-4-methylpentanoate
PubChem CID143585264
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Namemethyl 2-ethenyl-4-methylpentanoate
SMILESC=CC(CC(C)C)C(=O)OC
InChIInChI=1S/C9H16O2/c1-5-8(6-7(2)3)9(10)11-4/h5,7-8H,1,6H2,2-4H3
InChIKeyNESAUKAKHSLPOP-UHFFFAOYSA-N
XLogP2.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(2-oxoethyl)but-3-enoate
CID 123768529
methyl 2-ethenyloctanoate
CID 12739558
methyl [(3S)-5-methylhex-1-en-3-yl] carbonate
CID 102073385
methyl (2S,3R)-2,3-dimethylpent-4-enoate
CID 13148875
methyl (2R)-4-methyl-2-(2-methylhydrazinyl)pentanoate
CID 166823747
[(3S)-5-methylhex-1-en-3-yl] carbamate
CID 160680423
methyl 2-[(3-amino-1-methoxy-1-oxopropan-2-yl)amino]-4-methylpentanoate
CID 23573227
methyl (2R)-2-(hydroxymethyl)-4-methylpentanoate
CID 88576332
methyl 3-hydroxy-2-methylpent-4-enoate
CID 15936058
methyl 2-amino-3-methylpent-4-enoate
CID 15609996
methyl 2-ethenyl-3-methylpent-4-enoate
CID 143849017
5-methylhex-1-en-3-yl 2,2-dichloroacetate
CID 102323553

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethenyl-4-methylpentanoate?
The IUPAC name of methyl 2-ethenyl-4-methylpentanoate (CID 143585264) is methyl 2-ethenyl-4-methylpentanoate.
What is the SMILES notation for methyl 2-ethenyl-4-methylpentanoate?
The canonical SMILES for methyl 2-ethenyl-4-methylpentanoate is C=CC(CC(C)C)C(=O)OC.
What is the InChIKey of methyl 2-ethenyl-4-methylpentanoate?
The InChIKey is NESAUKAKHSLPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-5-8(6-7(2)3)9(10)11-4/h5,7-8H,1,6H2,2-4H3.
What are the key properties of methyl 2-ethenyl-4-methylpentanoate?
methyl 2-ethenyl-4-methylpentanoate has a molecular weight of 156.22 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethenyl-4-methylpentanoate is sourced from PubChem (CID 143585264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).