[2-acetyloxy-3-methyl-6-(2-methylprop-2-enyl)cyclohexa-3,4-dien-1-yl] acetate

C15H20O4 — CID 123188155

IUPAC[2-acetyloxy-3-methyl-6-(2-methylprop-2-enyl)cyclohexa-3,4-dien-1-yl] acetate
SMILESC=C(C)CC1C=C=C(C)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C15H20O4/c1-9(2)8-13-7-6-10(3)14(18-11(4)16)15(13)19-12(5)17/h7,13-15H,1,8H2,2-5H3
InChIKeyQXONWTZYDAAIHL-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.55
Rot. Bonds4

About [2-acetyloxy-3-methyl-6-(2-methylprop-2-enyl)cyclohexa-3,4-dien-1-yl] acetate

[2-acetyloxy-3-methyl-6-(2-methylprop-2-enyl)cyclohexa-3,4-dien-1-yl] acetate (PubChem CID 123188155) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is [2-acetyloxy-3-methyl-6-(2-methylprop-2-enyl)cyclohexa-3,4-dien-1-yl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-3-methyl-6-(2-methylprop-2-enyl)cyclohexa-3,4-dien-1-yl] acetate
PubChem CID123188155
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name[2-acetyloxy-3-methyl-6-(2-methylprop-2-enyl)cyclohexa-3,4-dien-1-yl] acetate
SMILESC=C(C)CC1C=C=C(C)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C15H20O4/c1-9(2)8-13-7-6-10(3)14(18-11(4)16)15(13)19-12(5)17/h7,13-15H,1,8H2,2-5H3
InChIKeyQXONWTZYDAAIHL-UHFFFAOYSA-N
XLogP2.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [2-acetyloxy-3-methyl-6-(2-methylprop-2-enyl)cyclohexa-3,4-dien-1-yl] acetate?
The IUPAC name of [2-acetyloxy-3-methyl-6-(2-methylprop-2-enyl)cyclohexa-3,4-dien-1-yl] acetate (CID 123188155) is [2-acetyloxy-3-methyl-6-(2-methylprop-2-enyl)cyclohexa-3,4-dien-1-yl] acetate.
What is the SMILES notation for [2-acetyloxy-3-methyl-6-(2-methylprop-2-enyl)cyclohexa-3,4-dien-1-yl] acetate?
The canonical SMILES for [2-acetyloxy-3-methyl-6-(2-methylprop-2-enyl)cyclohexa-3,4-dien-1-yl] acetate is C=C(C)CC1C=C=C(C)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [2-acetyloxy-3-methyl-6-(2-methylprop-2-enyl)cyclohexa-3,4-dien-1-yl] acetate?
The InChIKey is QXONWTZYDAAIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-9(2)8-13-7-6-10(3)14(18-11(4)16)15(13)19-12(5)17/h7,13-15H,1,8H2,2-5H3.
What are the key properties of [2-acetyloxy-3-methyl-6-(2-methylprop-2-enyl)cyclohexa-3,4-dien-1-yl] acetate?
[2-acetyloxy-3-methyl-6-(2-methylprop-2-enyl)cyclohexa-3,4-dien-1-yl] acetate has a molecular weight of 264.32 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-3-methyl-6-(2-methylprop-2-enyl)cyclohexa-3,4-dien-1-yl] acetate is sourced from PubChem (CID 123188155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).