3,3-dimethylpent-4-enyl acetate

C9H16O2 — CID 10241044

IUPAC3,3-dimethylpent-4-enyl acetate
SMILESC=CC(C)(C)CCOC(C)=O
InChIInChI=1S/C9H16O2/c1-5-9(3,4)6-7-11-8(2)10/h5H,1,6-7H2,2-4H3
InChIKeyYPMLQYUKGOVSAG-UHFFFAOYSA-N
MW156.22 g/mol
LogP2.15
Rot. Bonds4

About 3,3-dimethylpent-4-enyl acetate

3,3-dimethylpent-4-enyl acetate (PubChem CID 10241044) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 3,3-dimethylpent-4-enyl acetate.

Molecular Properties

Compound Name3,3-dimethylpent-4-enyl acetate
PubChem CID10241044
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name3,3-dimethylpent-4-enyl acetate
SMILESC=CC(C)(C)CCOC(C)=O
InChIInChI=1S/C9H16O2/c1-5-9(3,4)6-7-11-8(2)10/h5H,1,6-7H2,2-4H3
InChIKeyYPMLQYUKGOVSAG-UHFFFAOYSA-N
XLogP2.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylpent-4-enyl acetate?
The IUPAC name of 3,3-dimethylpent-4-enyl acetate (CID 10241044) is 3,3-dimethylpent-4-enyl acetate.
What is the SMILES notation for 3,3-dimethylpent-4-enyl acetate?
The canonical SMILES for 3,3-dimethylpent-4-enyl acetate is C=CC(C)(C)CCOC(C)=O.
What is the InChIKey of 3,3-dimethylpent-4-enyl acetate?
The InChIKey is YPMLQYUKGOVSAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-5-9(3,4)6-7-11-8(2)10/h5H,1,6-7H2,2-4H3.
What are the key properties of 3,3-dimethylpent-4-enyl acetate?
3,3-dimethylpent-4-enyl acetate has a molecular weight of 156.22 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylpent-4-enyl acetate is sourced from PubChem (CID 10241044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).