3-cyclohexyl-1-(4-ethylcyclohepta-1,4,6-trien-1-yl)propan-1-one

C18H26O — CID 126763734

IUPAC3-cyclohexyl-1-(4-ethylcyclohepta-1,4,6-trien-1-yl)propan-1-one
SMILESCCC1=CC=CC(C(=O)CCC2CCCCC2)=CC1
InChIInChI=1S/C18H26O/c1-2-15-9-6-10-17(13-11-15)18(19)14-12-16-7-4-3-5-8-16/h6,9-10,13,16H,2-5,7-8,11-12,14H2,1H3
InChIKeyVWKZAVSKXCHSHM-UHFFFAOYSA-N
MW258.40 g/mol
LogP5.14
Rot. Bonds5

About 3-cyclohexyl-1-(4-ethylcyclohepta-1,4,6-trien-1-yl)propan-1-one

3-cyclohexyl-1-(4-ethylcyclohepta-1,4,6-trien-1-yl)propan-1-one (PubChem CID 126763734) has the molecular formula C18H26O and a molecular weight of 258.40 g/mol. Its IUPAC name is 3-cyclohexyl-1-(4-ethylcyclohepta-1,4,6-trien-1-yl)propan-1-one.

Molecular Properties

Compound Name3-cyclohexyl-1-(4-ethylcyclohepta-1,4,6-trien-1-yl)propan-1-one
PubChem CID126763734
Molecular FormulaC18H26O
Molecular Weight258.40 g/mol
Exact Mass258.20
IUPAC Name3-cyclohexyl-1-(4-ethylcyclohepta-1,4,6-trien-1-yl)propan-1-one
SMILESCCC1=CC=CC(C(=O)CCC2CCCCC2)=CC1
InChIInChI=1S/C18H26O/c1-2-15-9-6-10-17(13-11-15)18(19)14-12-16-7-4-3-5-8-16/h6,9-10,13,16H,2-5,7-8,11-12,14H2,1H3
InChIKeyVWKZAVSKXCHSHM-UHFFFAOYSA-N
XLogP5.14
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500258.40
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-(4-ethylcyclohepta-1,4,6-trien-1-yl)propan-1-one?
The IUPAC name of 3-cyclohexyl-1-(4-ethylcyclohepta-1,4,6-trien-1-yl)propan-1-one (CID 126763734) is 3-cyclohexyl-1-(4-ethylcyclohepta-1,4,6-trien-1-yl)propan-1-one.
What is the SMILES notation for 3-cyclohexyl-1-(4-ethylcyclohepta-1,4,6-trien-1-yl)propan-1-one?
The canonical SMILES for 3-cyclohexyl-1-(4-ethylcyclohepta-1,4,6-trien-1-yl)propan-1-one is CCC1=CC=CC(C(=O)CCC2CCCCC2)=CC1.
What is the InChIKey of 3-cyclohexyl-1-(4-ethylcyclohepta-1,4,6-trien-1-yl)propan-1-one?
The InChIKey is VWKZAVSKXCHSHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O/c1-2-15-9-6-10-17(13-11-15)18(19)14-12-16-7-4-3-5-8-16/h6,9-10,13,16H,2-5,7-8,11-12,14H2,1H3.
What are the key properties of 3-cyclohexyl-1-(4-ethylcyclohepta-1,4,6-trien-1-yl)propan-1-one?
3-cyclohexyl-1-(4-ethylcyclohepta-1,4,6-trien-1-yl)propan-1-one has a molecular weight of 258.40 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-(4-ethylcyclohepta-1,4,6-trien-1-yl)propan-1-one is sourced from PubChem (CID 126763734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).