2-[[2,6-di(propan-2-yl)phenyl]methyl]cyclohepta-2,4,6-trien-1-one

C20H24O — CID 23381976

IUPAC2-[[2,6-di(propan-2-yl)phenyl]methyl]cyclohepta-2,4,6-trien-1-one
SMILESCC(C)c1cccc(C(C)C)c1Cc1cccccc1=O
InChIInChI=1S/C20H24O/c1-14(2)17-10-8-11-18(15(3)4)19(17)13-16-9-6-5-7-12-20(16)21/h5-12,14-15H,13H2,1-4H3
InChIKeyBFKAGKZGLRKRBJ-UHFFFAOYSA-N
MW280.41 g/mol
LogP4.88
Rot. Bonds4

About 2-[[2,6-di(propan-2-yl)phenyl]methyl]cyclohepta-2,4,6-trien-1-one

2-[[2,6-di(propan-2-yl)phenyl]methyl]cyclohepta-2,4,6-trien-1-one (PubChem CID 23381976) has the molecular formula C20H24O and a molecular weight of 280.41 g/mol. Its IUPAC name is 2-[[2,6-di(propan-2-yl)phenyl]methyl]cyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-[[2,6-di(propan-2-yl)phenyl]methyl]cyclohepta-2,4,6-trien-1-one
PubChem CID23381976
Molecular FormulaC20H24O
Molecular Weight280.41 g/mol
Exact Mass280.18
IUPAC Name2-[[2,6-di(propan-2-yl)phenyl]methyl]cyclohepta-2,4,6-trien-1-one
SMILESCC(C)c1cccc(C(C)C)c1Cc1cccccc1=O
InChIInChI=1S/C20H24O/c1-14(2)17-10-8-11-18(15(3)4)19(17)13-16-9-6-5-7-12-20(16)21/h5-12,14-15H,13H2,1-4H3
InChIKeyBFKAGKZGLRKRBJ-UHFFFAOYSA-N
XLogP4.88
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 15068594
2-[(4E)-4-[4-(1,3-dioxoinden-2-ylidene)-2-[[2,6-di(propan-2-yl)phenyl]methyl]cyclohexa-2,5-dien-1-ylidene]-3-[[2,6-di(propan-2-yl)phenyl]methyl]cyclohexa-2,5-dien-1-ylidene]indene-1,3-dione
CID 171734391
2-[2,6-di(propan-2-yl)phenyl]acetyl chloride
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CID 13215617
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CID 70396456
CID 173166794
CID 173166794
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CID 21115419
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CID 131620902
methyl 2-[2-(aminomethyl)-3-propan-2-ylphenyl]acetate
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1-ethyl-2-hexyl-3-propan-2-ylbenzene
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Frequently Asked Questions

What is the IUPAC name of 2-[[2,6-di(propan-2-yl)phenyl]methyl]cyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-[[2,6-di(propan-2-yl)phenyl]methyl]cyclohepta-2,4,6-trien-1-one (CID 23381976) is 2-[[2,6-di(propan-2-yl)phenyl]methyl]cyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-[[2,6-di(propan-2-yl)phenyl]methyl]cyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-[[2,6-di(propan-2-yl)phenyl]methyl]cyclohepta-2,4,6-trien-1-one is CC(C)c1cccc(C(C)C)c1Cc1cccccc1=O.
What is the InChIKey of 2-[[2,6-di(propan-2-yl)phenyl]methyl]cyclohepta-2,4,6-trien-1-one?
The InChIKey is BFKAGKZGLRKRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O/c1-14(2)17-10-8-11-18(15(3)4)19(17)13-16-9-6-5-7-12-20(16)21/h5-12,14-15H,13H2,1-4H3.
What are the key properties of 2-[[2,6-di(propan-2-yl)phenyl]methyl]cyclohepta-2,4,6-trien-1-one?
2-[[2,6-di(propan-2-yl)phenyl]methyl]cyclohepta-2,4,6-trien-1-one has a molecular weight of 280.41 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,6-di(propan-2-yl)phenyl]methyl]cyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 23381976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).