2-cyclohexa-1,5-dien-1-ylbutan-2-yl acetate

C12H18O2 — CID 144561266

IUPAC2-cyclohexa-1,5-dien-1-ylbutan-2-yl acetate
SMILESCCC(C)(OC(C)=O)C1=CCCC=C1
InChIInChI=1S/C12H18O2/c1-4-12(3,14-10(2)13)11-8-6-5-7-9-11/h6,8-9H,4-5,7H2,1-3H3
InChIKeyGRWUQNIXOGDLFT-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.99
Rot. Bonds3

About 2-cyclohexa-1,5-dien-1-ylbutan-2-yl acetate

2-cyclohexa-1,5-dien-1-ylbutan-2-yl acetate (PubChem CID 144561266) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 2-cyclohexa-1,5-dien-1-ylbutan-2-yl acetate.

Molecular Properties

Compound Name2-cyclohexa-1,5-dien-1-ylbutan-2-yl acetate
PubChem CID144561266
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name2-cyclohexa-1,5-dien-1-ylbutan-2-yl acetate
SMILESCCC(C)(OC(C)=O)C1=CCCC=C1
InChIInChI=1S/C12H18O2/c1-4-12(3,14-10(2)13)11-8-6-5-7-9-11/h6,8-9H,4-5,7H2,1-3H3
InChIKeyGRWUQNIXOGDLFT-UHFFFAOYSA-N
XLogP2.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-cyclohexa-1,5-dien-1-ylpropan-2-yl 2-methylpropanoate
CID 144560855
1,1-di(cyclohexa-1,5-dien-1-yl)ethanol
CID 171099353
2-tert-butylcyclohexa-1,3-diene;phosphane
CID 159538716
2-(4-chlorophenyl)butan-2-yl acetate
CID 177419168
1-cyclohexa-1,5-dien-1-yl-2,2-dimethylpropan-1-one
CID 19747828
2-[2-(disulfanyl)propan-2-yl]cyclohexa-1,3-diene
CID 144619532
tert-butyl N-(cyclohexa-1,5-dien-1-ylmethyl)-N-methylcarbamate
CID 10775467
2-(2-cyclohexa-1,5-dien-1-yl-1,1,1,3,3,3-hexafluoropropan-2-yl)cyclohexa-1,3-diene
CID 22140571
di(cyclohexa-1,5-dien-1-yl)methanone;ethane
CID 144664025
1-cyclohexa-1,5-dien-1-yloxypropan-2-one
CID 23166254
S-cyclohexa-1,5-dien-1-yl ethanethioate
CID 118912702
2-[2-[(S)-[(3E,5Z)-3-methylhepta-3,5-dien-2-yl]sulfinyl]sulfanylpropan-2-yl]cyclohexa-1,3-diene
CID 144619543

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,5-dien-1-ylbutan-2-yl acetate?
The IUPAC name of 2-cyclohexa-1,5-dien-1-ylbutan-2-yl acetate (CID 144561266) is 2-cyclohexa-1,5-dien-1-ylbutan-2-yl acetate.
What is the SMILES notation for 2-cyclohexa-1,5-dien-1-ylbutan-2-yl acetate?
The canonical SMILES for 2-cyclohexa-1,5-dien-1-ylbutan-2-yl acetate is CCC(C)(OC(C)=O)C1=CCCC=C1.
What is the InChIKey of 2-cyclohexa-1,5-dien-1-ylbutan-2-yl acetate?
The InChIKey is GRWUQNIXOGDLFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-4-12(3,14-10(2)13)11-8-6-5-7-9-11/h6,8-9H,4-5,7H2,1-3H3.
What are the key properties of 2-cyclohexa-1,5-dien-1-ylbutan-2-yl acetate?
2-cyclohexa-1,5-dien-1-ylbutan-2-yl acetate has a molecular weight of 194.27 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-1,5-dien-1-ylbutan-2-yl acetate is sourced from PubChem (CID 144561266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).