2,3,4-trimethylpent-3-en-2-yl acetate

C10H18O2 — CID 54206383

IUPAC2,3,4-trimethylpent-3-en-2-yl acetate
SMILESCC(=O)OC(C)(C)C(C)=C(C)C
InChIInChI=1S/C10H18O2/c1-7(2)8(3)10(5,6)12-9(4)11/h1-6H3
InChIKeyPSTOHRXMMMDBAK-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.68
Rot. Bonds2

About 2,3,4-trimethylpent-3-en-2-yl acetate

2,3,4-trimethylpent-3-en-2-yl acetate (PubChem CID 54206383) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 2,3,4-trimethylpent-3-en-2-yl acetate.

Molecular Properties

Compound Name2,3,4-trimethylpent-3-en-2-yl acetate
PubChem CID54206383
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name2,3,4-trimethylpent-3-en-2-yl acetate
SMILESCC(=O)OC(C)(C)C(C)=C(C)C
InChIInChI=1S/C10H18O2/c1-7(2)8(3)10(5,6)12-9(4)11/h1-6H3
InChIKeyPSTOHRXMMMDBAK-UHFFFAOYSA-N
XLogP2.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.68
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

tert-butyl acetate
CID 159704758
sodium tert-butyl acetate
CID 22391906
tert-butyl acetate;iron
CID 174907269
(3-acetyloxy-3-methylbut-1-en-2-yl) acetate
CID 12573301
1,1,2,2,2-pentaacetyloxyethyl acetate
CID 71773968
2-(2-acetyloxypropan-2-yloxy)propan-2-yl acetate
CID 142775471
1,1-diaminoethyl acetate
CID 87732493
[1-[methoxy(methyl)amino]-2-methyl-1-oxopropan-2-yl] acetate
CID 91623533
3-methylbutan-2-yl 2-acetyloxy-2-methylpropanoate
CID 153381905
lithium 2-methanidylpropan-2-yl acetate
CID 18448727
(2-acetyloxy-1,1,1-trihydroxypropan-2-yl) acetate
CID 87642974
2-[(E)-2-acetyloxybutan-2-yldiazenyl]butan-2-yl acetate
CID 6436690

Frequently Asked Questions

What is the IUPAC name of 2,3,4-trimethylpent-3-en-2-yl acetate?
The IUPAC name of 2,3,4-trimethylpent-3-en-2-yl acetate (CID 54206383) is 2,3,4-trimethylpent-3-en-2-yl acetate.
What is the SMILES notation for 2,3,4-trimethylpent-3-en-2-yl acetate?
The canonical SMILES for 2,3,4-trimethylpent-3-en-2-yl acetate is CC(=O)OC(C)(C)C(C)=C(C)C.
What is the InChIKey of 2,3,4-trimethylpent-3-en-2-yl acetate?
The InChIKey is PSTOHRXMMMDBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-7(2)8(3)10(5,6)12-9(4)11/h1-6H3.
What are the key properties of 2,3,4-trimethylpent-3-en-2-yl acetate?
2,3,4-trimethylpent-3-en-2-yl acetate has a molecular weight of 170.25 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trimethylpent-3-en-2-yl acetate is sourced from PubChem (CID 54206383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).