4-methylpentyl but-3-enoate

C10H18O2 — CID 139900274

IUPAC4-methylpentyl but-3-enoate
SMILESC=CCC(=O)OCCCC(C)C
InChIInChI=1S/C10H18O2/c1-4-6-10(11)12-8-5-7-9(2)3/h4,9H,1,5-8H2,2-3H3
InChIKeyPVFDOYUEAXBQBM-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.54
Rot. Bonds6

About 4-methylpentyl but-3-enoate

4-methylpentyl but-3-enoate (PubChem CID 139900274) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 4-methylpentyl but-3-enoate.

Molecular Properties

Compound Name4-methylpentyl but-3-enoate
PubChem CID139900274
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name4-methylpentyl but-3-enoate
SMILESC=CCC(=O)OCCCC(C)C
InChIInChI=1S/C10H18O2/c1-4-6-10(11)12-8-5-7-9(2)3/h4,9H,1,5-8H2,2-3H3
InChIKeyPVFDOYUEAXBQBM-UHFFFAOYSA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Hexyl 2-methyl-4-pentenoate
CID 57351134
Isobutyl but-3-enoate
CID 528715
Butanoic acid, 2-methyl-, 5-hexen-1-yl ester
CID 58240624
Pentyl 3-butenoate
CID 528726
4-Pentenoic acid, 3-methylbutyl ester
CID 3086064
2-Ethenylheptyl acetate
CID 12794026
3-Butenoic acid, hexyl ester
CID 528705
Ethyl alpha-allylisovalerate
CID 13246109
5-Hexenyl isobutyrate
CID 58451779
But-3-en-1-yl 2-methylbutanoate
CID 58752957
(4E,8Z)-12-methyloxacyclotetradeca-4,8-dien-2-one
CID 68479074
Myrcenylacetat
CID 109340

Frequently Asked Questions

What is the IUPAC name of 4-methylpentyl but-3-enoate?
The IUPAC name of 4-methylpentyl but-3-enoate (CID 139900274) is 4-methylpentyl but-3-enoate.
What is the SMILES notation for 4-methylpentyl but-3-enoate?
The canonical SMILES for 4-methylpentyl but-3-enoate is C=CCC(=O)OCCCC(C)C.
What is the InChIKey of 4-methylpentyl but-3-enoate?
The InChIKey is PVFDOYUEAXBQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-4-6-10(11)12-8-5-7-9(2)3/h4,9H,1,5-8H2,2-3H3.
What are the key properties of 4-methylpentyl but-3-enoate?
4-methylpentyl but-3-enoate has a molecular weight of 170.25 g/mol, XLogP of 2.54, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl but-3-enoate is sourced from PubChem (CID 139900274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).