methyl 2-methylhex-3-enoate

C8H14O2 — CID 544076

IUPACmethyl 2-methylhex-3-enoate
SMILESCCC=CC(C)C(=O)OC
InChIInChI=1S/C8H14O2/c1-4-5-6-7(2)8(9)10-3/h5-7H,4H2,1-3H3
InChIKeyYXKMMPFQXQWVIY-UHFFFAOYSA-N
MW142.20 g/mol
LogP1.76
Rot. Bonds3

About methyl 2-methylhex-3-enoate

methyl 2-methylhex-3-enoate (PubChem CID 544076) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is methyl 2-methylhex-3-enoate.

Molecular Properties

Compound Namemethyl 2-methylhex-3-enoate
PubChem CID544076
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Namemethyl 2-methylhex-3-enoate
SMILESCCC=CC(C)C(=O)OC
InChIInChI=1S/C8H14O2/c1-4-5-6-7(2)8(9)10-3/h5-7H,4H2,1-3H3
InChIKeyYXKMMPFQXQWVIY-UHFFFAOYSA-N
XLogP1.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 51.76
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 (E)-2-hydroxyhex-3-enoate
CID 122163215
methyl 9-hydroxy-2-methylnona-3,5,7-trienoate
CID 141310266
methyl (2S)-2-[[(E,3S)-hept-4-en-3-yl]amino]-3-hydroxypropanoate
CID 154721478
N-[(E,2S)-hex-3-en-2-yl]acetamide
CID 134947978
methyl (Z)-2-acetylnon-6-enoate
CID 102437787
methyl (E)-4-(4-methoxyphenyl)-2-methylbut-3-enoate
CID 139242095
dimethyl 2-[(E)-hept-3-en-2-yl]propanedioate
CID 134981164
ethyl 2-methylpent-3-enoate
CID 53428586
2-[(Z)-but-1-enyl]propanedioic acid
CID 139985300
ethane;methyl (2R)-2-methylbutanoate
CID 143689114
(E)-2-methylhex-3-enoic acid;pent-1-en-3-ol
CID 88686843
methyl 2-(docosa-4,7,10,13,16,19-hexaenoylamino)-4-methylpentanoate
CID 72539769

Frequently Asked Questions

What is the IUPAC name of methyl 2-methylhex-3-enoate?
The IUPAC name of methyl 2-methylhex-3-enoate (CID 544076) is methyl 2-methylhex-3-enoate.
What is the SMILES notation for methyl 2-methylhex-3-enoate?
The canonical SMILES for methyl 2-methylhex-3-enoate is CCC=CC(C)C(=O)OC.
What is the InChIKey of methyl 2-methylhex-3-enoate?
The InChIKey is YXKMMPFQXQWVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2/c1-4-5-6-7(2)8(9)10-3/h5-7H,4H2,1-3H3.
What are the key properties of methyl 2-methylhex-3-enoate?
methyl 2-methylhex-3-enoate has a molecular weight of 142.20 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methylhex-3-enoate is sourced from PubChem (CID 544076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).