ethane;(4-methylcyclohexa-1,3-dien-1-yl) acetate

C11H18O2 — CID 145345549

IUPACethane;(4-methylcyclohexa-1,3-dien-1-yl) acetate
SMILESCC.CC(=O)OC1=CC=C(C)CC1
InChIInChI=1S/C9H12O2.C2H6/c1-7-3-5-9(6-4-7)11-8(2)10;1-2/h3,5H,4,6H2,1-2H3;1-2H3
InChIKeyWXEQCTCWCKVUQU-UHFFFAOYSA-N
MW182.26 g/mol
LogP3.20
Rot. Bonds1

About ethane;(4-methylcyclohexa-1,3-dien-1-yl) acetate

ethane;(4-methylcyclohexa-1,3-dien-1-yl) acetate (PubChem CID 145345549) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is ethane;(4-methylcyclohexa-1,3-dien-1-yl) acetate.

Molecular Properties

Compound Nameethane;(4-methylcyclohexa-1,3-dien-1-yl) acetate
PubChem CID145345549
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Nameethane;(4-methylcyclohexa-1,3-dien-1-yl) acetate
SMILESCC.CC(=O)OC1=CC=C(C)CC1
InChIInChI=1S/C9H12O2.C2H6/c1-7-3-5-9(6-4-7)11-8(2)10;1-2/h3,5H,4,6H2,1-2H3;1-2H3
InChIKeyWXEQCTCWCKVUQU-UHFFFAOYSA-N
XLogP3.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4-iodocyclohexa-1,3-dien-1-yl) acetate
CID 147154384
(4-oxocyclohexen-1-yl) acetate
CID 175199899
ethane;methyl 4-methylcyclohexa-1,3-diene-1-carboxylate
CID 142945480
cyclopenten-1-yl acetate
CID 4640893
4-methylcyclohexa-1,3-diene-1-carboxylic acid
CID 91174535
(3-oxocyclohexen-1-yl) acetate
CID 2755443
2-bromo-1-(4-methylcyclohexa-1,3-dien-1-yl)ethanone
CID 123526771
4-methylcyclohexa-1,3-diene-1-carbonyl chloride
CID 89058972
(5-acetyloxy-3,3-dimethylcyclohexa-1,4-dien-1-yl) acetate
CID 59051389
[4-[(4-methoxycyclohexa-1,3-dien-1-yl)amino]phenyl] acetate
CID 163631570
ethane;(4-nitrocyclohexa-1,3-dien-1-yl) carbonochloridate
CID 143037585
1,4-dimethylcyclohexa-1,3-diene;1,4-xylene
CID 142004310

Frequently Asked Questions

What is the IUPAC name of ethane;(4-methylcyclohexa-1,3-dien-1-yl) acetate?
The IUPAC name of ethane;(4-methylcyclohexa-1,3-dien-1-yl) acetate (CID 145345549) is ethane;(4-methylcyclohexa-1,3-dien-1-yl) acetate.
What is the SMILES notation for ethane;(4-methylcyclohexa-1,3-dien-1-yl) acetate?
The canonical SMILES for ethane;(4-methylcyclohexa-1,3-dien-1-yl) acetate is CC.CC(=O)OC1=CC=C(C)CC1.
What is the InChIKey of ethane;(4-methylcyclohexa-1,3-dien-1-yl) acetate?
The InChIKey is WXEQCTCWCKVUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2.C2H6/c1-7-3-5-9(6-4-7)11-8(2)10;1-2/h3,5H,4,6H2,1-2H3;1-2H3.
What are the key properties of ethane;(4-methylcyclohexa-1,3-dien-1-yl) acetate?
ethane;(4-methylcyclohexa-1,3-dien-1-yl) acetate has a molecular weight of 182.26 g/mol, XLogP of 3.20, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(4-methylcyclohexa-1,3-dien-1-yl) acetate is sourced from PubChem (CID 145345549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).