4,4-dimethylpent-1-en-3-yl acetate

C9H16O2 — CID 12593030

IUPAC4,4-dimethylpent-1-en-3-yl acetate
SMILESC=CC(OC(C)=O)C(C)(C)C
InChIInChI=1S/C9H16O2/c1-6-8(9(3,4)5)11-7(2)10/h6,8H,1H2,2-5H3
InChIKeyCHSYAHJLUGUIJT-UHFFFAOYSA-N
MW156.22 g/mol
LogP2.15
Rot. Bonds2

About 4,4-dimethylpent-1-en-3-yl acetate

4,4-dimethylpent-1-en-3-yl acetate (PubChem CID 12593030) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 4,4-dimethylpent-1-en-3-yl acetate.

Molecular Properties

Compound Name4,4-dimethylpent-1-en-3-yl acetate
PubChem CID12593030
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name4,4-dimethylpent-1-en-3-yl acetate
SMILESC=CC(OC(C)=O)C(C)(C)C
InChIInChI=1S/C9H16O2/c1-6-8(9(3,4)5)11-7(2)10/h6,8H,1H2,2-5H3
InChIKeyCHSYAHJLUGUIJT-UHFFFAOYSA-N
XLogP2.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
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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Related Compounds

4,4-dimethylpent-1-en-3-yl prop-2-enoate
CID 10749625
4,4-dimethylpent-1-en-3-yl 3-methylbut-2-enoate
CID 10750404
4,4-dimethylpent-1-en-3-yl but-2-ynoate
CID 100968905
[(3R,4S)-4-hydroxy-4-methyldec-1-en-3-yl] acetate
CID 101235915
[(3S,4S)-4-hydroxy-4-phenylpent-1-en-3-yl] acetate
CID 101235897
[(2R)-but-3-en-2-yl] acetate
CID 11378468
[(3R,4R,5E)-4-hydroxy-4-methyl-6-phenylhexa-1,5-dien-3-yl] acetate
CID 101235920
[(4R)-4-acetyloxy-2,2,5,5-tetramethylhexan-3-yl] acetate
CID 88576359
(4-acetyloxy-5-methylhex-1-en-3-yl) acetate
CID 123347745
[(3S)-5-(1-chloropropylsulfonyloxy)-4,4-dimethylpent-1-en-3-yl] acetate
CID 87366293
4-hydroxypent-1-en-3-yl acetate
CID 130149697
[(2Z)-6-ethyl-5-methyl-5-propan-2-ylocta-2,7-dien-4-yl] acetate
CID 129071112

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethylpent-1-en-3-yl acetate?
The IUPAC name of 4,4-dimethylpent-1-en-3-yl acetate (CID 12593030) is 4,4-dimethylpent-1-en-3-yl acetate.
What is the SMILES notation for 4,4-dimethylpent-1-en-3-yl acetate?
The canonical SMILES for 4,4-dimethylpent-1-en-3-yl acetate is C=CC(OC(C)=O)C(C)(C)C.
What is the InChIKey of 4,4-dimethylpent-1-en-3-yl acetate?
The InChIKey is CHSYAHJLUGUIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-6-8(9(3,4)5)11-7(2)10/h6,8H,1H2,2-5H3.
What are the key properties of 4,4-dimethylpent-1-en-3-yl acetate?
4,4-dimethylpent-1-en-3-yl acetate has a molecular weight of 156.22 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethylpent-1-en-3-yl acetate is sourced from PubChem (CID 12593030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).