1-(7-methoxycyclohepta-1,3,4,6-tetraen-1-yl)ethanone

C10H10O2 — CID 143245098

IUPAC1-(7-methoxycyclohepta-1,3,4,6-tetraen-1-yl)ethanone
SMILESCOC1=CC=C=CC=C1C(C)=O
InChIInChI=1S/C10H10O2/c1-8(11)9-6-4-3-5-7-10(9)12-2/h4-7H,1-2H3
InChIKeyKZBDEQOFCVNIJO-UHFFFAOYSA-N
MW162.19 g/mol
LogP1.76
Rot. Bonds2

About 1-(7-methoxycyclohepta-1,3,4,6-tetraen-1-yl)ethanone

1-(7-methoxycyclohepta-1,3,4,6-tetraen-1-yl)ethanone (PubChem CID 143245098) has the molecular formula C10H10O2 and a molecular weight of 162.19 g/mol. Its IUPAC name is 1-(7-methoxycyclohepta-1,3,4,6-tetraen-1-yl)ethanone.

Molecular Properties

Compound Name1-(7-methoxycyclohepta-1,3,4,6-tetraen-1-yl)ethanone
PubChem CID143245098
Molecular FormulaC10H10O2
Molecular Weight162.19 g/mol
Exact Mass162.07
IUPAC Name1-(7-methoxycyclohepta-1,3,4,6-tetraen-1-yl)ethanone
SMILESCOC1=CC=C=CC=C1C(C)=O
InChIInChI=1S/C10H10O2/c1-8(11)9-6-4-3-5-7-10(9)12-2/h4-7H,1-2H3
InChIKeyKZBDEQOFCVNIJO-UHFFFAOYSA-N
XLogP1.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.19
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-Methoxy-5-methylcyclohexa-3,5-diene-1,2-dione
CID 12194853
2-Fluoro-3,7-bis(methoxymethyl)cyclohepta-2,4,6-trien-1-one
CID 101618176
2-Fluoro-1-(6-methoxy-3-methylcyclohexa-1,5-dien-1-yl)ethanone
CID 149411620
4-Methoxy-6-methylidenecyclohexa-2,4-dien-1-one
CID 49842553
4-Ethyl-5-methoxycyclohexa-3,5-diene-1,2-dione
CID 85809821
(6Z)-3-methoxy-6-(3-methylbut-2-enylidene)cyclohexa-2,4-dien-1-one
CID 134876283
2H-Pyran-2-one, 5-acetyl-4-methoxy-6-methyl-
CID 11095249
3-Methoxy-2-methyl-4-methylidenecyclobut-2-en-1-one
CID 20669374
1-(6-Methoxycyclohexa-1,5-dien-1-yl)ethanone
CID 21712114
4-Methoxy-2-methyl-6-methylidenecyclohexa-2,4-dien-1-one
CID 22961580
6-Methyl-2,3-dimethylidenepyran-4-one
CID 54010923
1-(4-acetyl-2H-pyran-3-yl)ethanone
CID 57314970

Frequently Asked Questions

What is the IUPAC name of 1-(7-methoxycyclohepta-1,3,4,6-tetraen-1-yl)ethanone?
The IUPAC name of 1-(7-methoxycyclohepta-1,3,4,6-tetraen-1-yl)ethanone (CID 143245098) is 1-(7-methoxycyclohepta-1,3,4,6-tetraen-1-yl)ethanone.
What is the SMILES notation for 1-(7-methoxycyclohepta-1,3,4,6-tetraen-1-yl)ethanone?
The canonical SMILES for 1-(7-methoxycyclohepta-1,3,4,6-tetraen-1-yl)ethanone is COC1=CC=C=CC=C1C(C)=O.
What is the InChIKey of 1-(7-methoxycyclohepta-1,3,4,6-tetraen-1-yl)ethanone?
The InChIKey is KZBDEQOFCVNIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O2/c1-8(11)9-6-4-3-5-7-10(9)12-2/h4-7H,1-2H3.
What are the key properties of 1-(7-methoxycyclohepta-1,3,4,6-tetraen-1-yl)ethanone?
1-(7-methoxycyclohepta-1,3,4,6-tetraen-1-yl)ethanone has a molecular weight of 162.19 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-methoxycyclohepta-1,3,4,6-tetraen-1-yl)ethanone is sourced from PubChem (CID 143245098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).