2-(4-methylcyclohexa-2,4-dien-1-yl)propan-2-yl acetate

C12H18O2 — CID 524262

IUPAC2-(4-methylcyclohexa-2,4-dien-1-yl)propan-2-yl acetate
SMILESCC(=O)OC(C)(C)C1C=CC(C)=CC1
InChIInChI=1S/C12H18O2/c1-9-5-7-11(8-6-9)12(3,4)14-10(2)13/h5-7,11H,8H2,1-4H3
InChIKeyMOWPKBJNIRETRJ-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.85
Rot. Bonds2

About 2-(4-methylcyclohexa-2,4-dien-1-yl)propan-2-yl acetate

2-(4-methylcyclohexa-2,4-dien-1-yl)propan-2-yl acetate (PubChem CID 524262) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 2-(4-methylcyclohexa-2,4-dien-1-yl)propan-2-yl acetate.

Molecular Properties

Compound Name2-(4-methylcyclohexa-2,4-dien-1-yl)propan-2-yl acetate
PubChem CID524262
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name2-(4-methylcyclohexa-2,4-dien-1-yl)propan-2-yl acetate
SMILESCC(=O)OC(C)(C)C1C=CC(C)=CC1
InChIInChI=1S/C12H18O2/c1-9-5-7-11(8-6-9)12(3,4)14-10(2)13/h5-7,11H,8H2,1-4H3
InChIKeyMOWPKBJNIRETRJ-UHFFFAOYSA-N
XLogP2.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Terpinene 4-acetate
CID 20960
Ethyl alpha-safranate
CID 118199
5,7-Octadien-2-ol, 2,6-dimethyl-, 2-acetate
CID 6112709
(S)-Santolina acetate
CID 21630872
(3S)-3-ethenyl-2,5-dimethylhex-4-en-2-yl acetate
CID 101413931
6-(1-Acetoxy-1-methylethyl)-1-methylcyclohexa-1,3-diene
CID 129753478
5,7-Octadien-2-ol, 2,6-dimethyl-, acetate, (Z)-
CID 56841971
2,6-Dimethylocta-5,7-dien-2-yl acetate
CID 166257
Terpinen 4-propionate
CID 20398672
3-Cyclohexen-1-ol, 5-methylene-6-(1-methylethenyl)-, acetate
CID 539168
p-Mentha-1 (7),5-dien-8-ol acetate
CID 129805482
1-(2,4-Dimethylcyclohexa-2,4-dien-1-yl)ethyl acetate
CID 134864840

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylcyclohexa-2,4-dien-1-yl)propan-2-yl acetate?
The IUPAC name of 2-(4-methylcyclohexa-2,4-dien-1-yl)propan-2-yl acetate (CID 524262) is 2-(4-methylcyclohexa-2,4-dien-1-yl)propan-2-yl acetate.
What is the SMILES notation for 2-(4-methylcyclohexa-2,4-dien-1-yl)propan-2-yl acetate?
The canonical SMILES for 2-(4-methylcyclohexa-2,4-dien-1-yl)propan-2-yl acetate is CC(=O)OC(C)(C)C1C=CC(C)=CC1.
What is the InChIKey of 2-(4-methylcyclohexa-2,4-dien-1-yl)propan-2-yl acetate?
The InChIKey is MOWPKBJNIRETRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-9-5-7-11(8-6-9)12(3,4)14-10(2)13/h5-7,11H,8H2,1-4H3.
What are the key properties of 2-(4-methylcyclohexa-2,4-dien-1-yl)propan-2-yl acetate?
2-(4-methylcyclohexa-2,4-dien-1-yl)propan-2-yl acetate has a molecular weight of 194.27 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylcyclohexa-2,4-dien-1-yl)propan-2-yl acetate is sourced from PubChem (CID 524262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).