But-3-en-1-yl 2-methylbutanoate

C9H16O2 — CID 58752957

IUPACbut-3-enyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCC=C
InChIInChI=1S/C9H16O2/c1-4-6-7-11-9(10)8(3)5-2/h4,8H,1,5-7H2,2-3H3
InChIKeyORRLHHCDNBNPRD-UHFFFAOYSA-N
MW156.22 g/mol
LogP2.60
Rot. Bonds6

About But-3-en-1-yl 2-methylbutanoate

But-3-en-1-yl 2-methylbutanoate (PubChem CID 58752957) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is but-3-enyl 2-methylbutanoate.

Molecular Properties

Compound NameBut-3-en-1-yl 2-methylbutanoate
PubChem CID58752957
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Namebut-3-enyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCC=C
InChIInChI=1S/C9H16O2/c1-4-6-7-11-9(10)8(3)5-2/h4,8H,1,5-7H2,2-3H3
InChIKeyORRLHHCDNBNPRD-UHFFFAOYSA-N
XLogP2.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity130

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 52.60
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

Hexenyl isobutanoate, (3Z)-
CID 5352539
cis-3-Hexenyl butanoate
CID 5352438
3-Hexenyl 2-methylbutyrate, (3Z)-
CID 5365069
3-Hexenyl isovalerate, (3Z)-
CID 5367681
3-Hexenyl 2-methylbutyrate
CID 61467
Butanoic acid, 3-methyl-, 3-hexenyl ester
CID 37065
Ethyl 2-methyl-4-pentenoate
CID 62024
3-Hexenyl butyrate, (3E)-
CID 5352331
3-Methyl-3-butenyl butanoate
CID 6429316
Butanoic acid, 3-methyl-, 3-methyl-3-buten-1-yl ester
CID 549297
Hex-3-enyl 2-ethylbutanoate
CID 6366381
Hexyl 2-methyl-4-pentenoate
CID 57351134

Frequently Asked Questions

What is the IUPAC name of But-3-en-1-yl 2-methylbutanoate?
The IUPAC name of But-3-en-1-yl 2-methylbutanoate (CID 58752957) is but-3-enyl 2-methylbutanoate.
What is the SMILES notation for But-3-en-1-yl 2-methylbutanoate?
The canonical SMILES for But-3-en-1-yl 2-methylbutanoate is CCC(C)C(=O)OCCC=C.
What is the InChIKey of But-3-en-1-yl 2-methylbutanoate?
The InChIKey is ORRLHHCDNBNPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-4-6-7-11-9(10)8(3)5-2/h4,8H,1,5-7H2,2-3H3.
What are the key properties of But-3-en-1-yl 2-methylbutanoate?
But-3-en-1-yl 2-methylbutanoate has a molecular weight of 156.22 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for But-3-en-1-yl 2-methylbutanoate is sourced from PubChem (CID 58752957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).