2-methoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one

C11H14O2 — CID 10397353

IUPAC2-methoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one
SMILESCOc1cc(C(C)C)cccc1=O
InChIInChI=1S/C11H14O2/c1-8(2)9-5-4-6-10(12)11(7-9)13-3/h4-8H,1-3H3
InChIKeyRQUNUHQDTULGQP-UHFFFAOYSA-N
MW178.23 g/mol
LogP2.18
Rot. Bonds2

About 2-methoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one

2-methoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one (PubChem CID 10397353) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 2-methoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-methoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one
PubChem CID10397353
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name2-methoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one
SMILESCOc1cc(C(C)C)cccc1=O
InChIInChI=1S/C11H14O2/c1-8(2)9-5-4-6-10(12)11(7-9)13-3/h4-8H,1-3H3
InChIKeyRQUNUHQDTULGQP-UHFFFAOYSA-N
XLogP2.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Hinokitiol
CID 3611
Gamma-Thujaplicin
CID 12649
Alpha-Thujaplicin
CID 80297
2-Methoxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one
CID 12542182
2-Methoxy-2,4,6-cycloheptatrien-1-one
CID 16546
Sodium hinokitiol
CID 71587018
2,4,6-Cycloheptatrien-1-one, 2-(acetyloxy)-4-(1-methylethyl)-
CID 9942488
2-Methoxy-4-allylidene-2,5-cyclohexadiene-1-one
CID 71448980
2-Methoxy-3-propan-2-ylcyclohepta-2,4,6-trien-1-one
CID 13931942
Trimethyl(4-methoxy-5-oxo-1,3,6-cycloheptatrien-1-yl)tin
CID 15312848
4-Allylidene-2-methoxy-cyclohexa-2,5-dienone
CID 53715109
Igssynuvpphrrn-uhfffaoysa-
CID 14363294

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-methoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one (CID 10397353) is 2-methoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-methoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-methoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one is COc1cc(C(C)C)cccc1=O.
What is the InChIKey of 2-methoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The InChIKey is RQUNUHQDTULGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-8(2)9-5-4-6-10(12)11(7-9)13-3/h4-8H,1-3H3.
What are the key properties of 2-methoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one?
2-methoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one has a molecular weight of 178.23 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 10397353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).