3-methylbut-2-enyl pentanoate

C10H18O2 — CID 530629

IUPAC3-methylbut-2-enyl pentanoate
SMILESCCCCC(=O)OCC=C(C)C
InChIInChI=1S/C10H18O2/c1-4-5-6-10(11)12-8-7-9(2)3/h7H,4-6,8H2,1-3H3
InChIKeyPJMJLIYPHMEZSG-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.69
Rot. Bonds5

About 3-methylbut-2-enyl pentanoate

3-methylbut-2-enyl pentanoate (PubChem CID 530629) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 3-methylbut-2-enyl pentanoate.

Molecular Properties

Compound Name3-methylbut-2-enyl pentanoate
PubChem CID530629
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name3-methylbut-2-enyl pentanoate
SMILESCCCCC(=O)OCC=C(C)C
InChIInChI=1S/C10H18O2/c1-4-5-6-10(11)12-8-7-9(2)3/h7H,4-6,8H2,1-3H3
InChIKeyPJMJLIYPHMEZSG-UHFFFAOYSA-N
XLogP2.69
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 ≤ 52.69
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

Geranyl butyrate
CID 5355856
Allyl valerate
CID 80606
Neryl butyrate
CID 5352162
Prenyl isobutyrate
CID 173535
Geranyl valerate
CID 5365850
2-Butenoic acid, 2-methyl-, pentyl ester, (2Z)-
CID 6430804
Prenyl caproate
CID 173534
Neryl valerate
CID 6436375
2-Butenoic acid, 2-methyl-, hexyl ester, (2E)-
CID 637523
3,7-Dimethyl-2,6-octadienyl Butyrate
CID 7796
2-Butenoic acid, 2-methyl-, hexyl ester, (2Z)-
CID 22297788
Pentyl 2-methylcrotonate
CID 6430805

Frequently Asked Questions

What is the IUPAC name of 3-methylbut-2-enyl pentanoate?
The IUPAC name of 3-methylbut-2-enyl pentanoate (CID 530629) is 3-methylbut-2-enyl pentanoate.
What is the SMILES notation for 3-methylbut-2-enyl pentanoate?
The canonical SMILES for 3-methylbut-2-enyl pentanoate is CCCCC(=O)OCC=C(C)C.
What is the InChIKey of 3-methylbut-2-enyl pentanoate?
The InChIKey is PJMJLIYPHMEZSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-4-5-6-10(11)12-8-7-9(2)3/h7H,4-6,8H2,1-3H3.
What are the key properties of 3-methylbut-2-enyl pentanoate?
3-methylbut-2-enyl pentanoate has a molecular weight of 170.25 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-2-enyl pentanoate is sourced from PubChem (CID 530629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).