3-methylbut-3-enyl 2-methylbutanoate

C10H18O2 — CID 3019775

IUPAC3-methylbut-3-enyl 2-methylbutanoate
SMILESC=C(C)CCOC(=O)C(C)CC
InChIInChI=1S/C10H18O2/c1-5-9(4)10(11)12-7-6-8(2)3/h9H,2,5-7H2,1,3-4H3
InChIKeyLTOLHPXUSLBUHD-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.54
Rot. Bonds5

About 3-methylbut-3-enyl 2-methylbutanoate

3-methylbut-3-enyl 2-methylbutanoate (PubChem CID 3019775) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 3-methylbut-3-enyl 2-methylbutanoate.

Molecular Properties

Compound Name3-methylbut-3-enyl 2-methylbutanoate
PubChem CID3019775
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name3-methylbut-3-enyl 2-methylbutanoate
SMILESC=C(C)CCOC(=O)C(C)CC
InChIInChI=1S/C10H18O2/c1-5-9(4)10(11)12-7-6-8(2)3/h9H,2,5-7H2,1,3-4H3
InChIKeyLTOLHPXUSLBUHD-UHFFFAOYSA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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-Methyl-3-butenyl butanoate
CID 6429316
Butanoic acid, 3-methyl-, 3-methyl-3-buten-1-yl ester
CID 549297
1,3-Dimethyl-3-butenyl 2-methylpropionate
CID 3018907
Propanoic acid, 2,2-dimethyl-, 3-methyl-3-buten-1-yl ester
CID 53428828
Butanoic acid, 3-methyl-, 3-hexen-1-yl ester
CID 6154324
3-Butenoic acid, 3-methyl-, (3-methyl-3-butenyl) ester
CID 549289
2-Methylene-cyclopropanecarboxylic acid ethyl ester
CID 519611

Frequently Asked Questions

What is the IUPAC name of 3-methylbut-3-enyl 2-methylbutanoate?
The IUPAC name of 3-methylbut-3-enyl 2-methylbutanoate (CID 3019775) is 3-methylbut-3-enyl 2-methylbutanoate.
What is the SMILES notation for 3-methylbut-3-enyl 2-methylbutanoate?
The canonical SMILES for 3-methylbut-3-enyl 2-methylbutanoate is C=C(C)CCOC(=O)C(C)CC.
What is the InChIKey of 3-methylbut-3-enyl 2-methylbutanoate?
The InChIKey is LTOLHPXUSLBUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-5-9(4)10(11)12-7-6-8(2)3/h9H,2,5-7H2,1,3-4H3.
What are the key properties of 3-methylbut-3-enyl 2-methylbutanoate?
3-methylbut-3-enyl 2-methylbutanoate has a molecular weight of 170.25 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-3-enyl 2-methylbutanoate is sourced from PubChem (CID 3019775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).