1-(2,7-dimethylcyclohepta-1,3,6-trien-1-yl)oxy-3-methylbutan-2-one

C14H20O2 — CID 142994915

IUPAC1-(2,7-dimethylcyclohepta-1,3,6-trien-1-yl)oxy-3-methylbutan-2-one
SMILESCC1=CCC=CC(C)=C1OCC(=O)C(C)C
InChIInChI=1S/C14H20O2/c1-10(2)13(15)9-16-14-11(3)7-5-6-8-12(14)4/h5,7-8,10H,6,9H2,1-4H3
InChIKeyWWEBETHWZUIRBE-UHFFFAOYSA-N
MW220.31 g/mol
LogP3.41
Rot. Bonds4

About 1-(2,7-dimethylcyclohepta-1,3,6-trien-1-yl)oxy-3-methylbutan-2-one

1-(2,7-dimethylcyclohepta-1,3,6-trien-1-yl)oxy-3-methylbutan-2-one (PubChem CID 142994915) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 1-(2,7-dimethylcyclohepta-1,3,6-trien-1-yl)oxy-3-methylbutan-2-one.

Molecular Properties

Compound Name1-(2,7-dimethylcyclohepta-1,3,6-trien-1-yl)oxy-3-methylbutan-2-one
PubChem CID142994915
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name1-(2,7-dimethylcyclohepta-1,3,6-trien-1-yl)oxy-3-methylbutan-2-one
SMILESCC1=CCC=CC(C)=C1OCC(=O)C(C)C
InChIInChI=1S/C14H20O2/c1-10(2)13(15)9-16-14-11(3)7-5-6-8-12(14)4/h5,7-8,10H,6,9H2,1-4H3
InChIKeyWWEBETHWZUIRBE-UHFFFAOYSA-N
XLogP3.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3,5,7-Trimethyl-2-prop-2-enoxycyclohepta-2,4,6-trien-1-one
CID 12950342
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(E)-5-methoxy-3-methylidene-1-[(3Z)-penta-1,3-dien-2-yl]oxyhex-4-en-2-one
CID 88064442
3-(4,8-Dimethylundeca-2,4,6,8,9-pentaen-5-yloxy)-3-methylbutan-2-one
CID 91444283
5-Methoxy-3-methylidene-1-penta-1,3-dien-2-yloxyhex-4-en-2-one
CID 123648107
1-(2-Ethylidenepent-3-enoxy)butan-2-one
CID 123845497
1-[(2Z,5Z,8Z,11Z,14Z,17Z)-icosa-2,5,8,11,14,17-hexaenoxy]-3-methylbutan-2-one
CID 140679121
1-(2,6-Dimethylcyclohepta-2,4,6-trien-1-yl)oxypropan-2-one;ethane
CID 144338664
1-Cyclohexa-1,5-dien-1-yloxy-3,3-dimethylbutan-2-one
CID 146424589
1-(4-Methylidenecyclohexa-1,5-dien-1-yl)oxypropan-2-one
CID 151524947
1-[(3E,4Z)-3-ethylidenehexa-1,4-dien-2-yl]oxypropan-2-one
CID 170110125
(3-Butoxy-6-ethenylcyclohexa-2,4-dien-1-ylidene)methanone
CID 174765382

Frequently Asked Questions

What is the IUPAC name of 1-(2,7-dimethylcyclohepta-1,3,6-trien-1-yl)oxy-3-methylbutan-2-one?
The IUPAC name of 1-(2,7-dimethylcyclohepta-1,3,6-trien-1-yl)oxy-3-methylbutan-2-one (CID 142994915) is 1-(2,7-dimethylcyclohepta-1,3,6-trien-1-yl)oxy-3-methylbutan-2-one.
What is the SMILES notation for 1-(2,7-dimethylcyclohepta-1,3,6-trien-1-yl)oxy-3-methylbutan-2-one?
The canonical SMILES for 1-(2,7-dimethylcyclohepta-1,3,6-trien-1-yl)oxy-3-methylbutan-2-one is CC1=CCC=CC(C)=C1OCC(=O)C(C)C.
What is the InChIKey of 1-(2,7-dimethylcyclohepta-1,3,6-trien-1-yl)oxy-3-methylbutan-2-one?
The InChIKey is WWEBETHWZUIRBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-10(2)13(15)9-16-14-11(3)7-5-6-8-12(14)4/h5,7-8,10H,6,9H2,1-4H3.
What are the key properties of 1-(2,7-dimethylcyclohepta-1,3,6-trien-1-yl)oxy-3-methylbutan-2-one?
1-(2,7-dimethylcyclohepta-1,3,6-trien-1-yl)oxy-3-methylbutan-2-one has a molecular weight of 220.31 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,7-dimethylcyclohepta-1,3,6-trien-1-yl)oxy-3-methylbutan-2-one is sourced from PubChem (CID 142994915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).