cyclohepta-1,4,6-trien-1-yl-(1-hydroxycyclohexyl)methanone;ethane

C16H24O2 — CID 145302729

IUPACcyclohepta-1,4,6-trien-1-yl-(1-hydroxycyclohexyl)methanone;ethane
SMILESCC.O=C(C1=CCC=CC=C1)C1(O)CCCCC1
InChIInChI=1S/C14H18O2.C2H6/c15-13(12-8-4-1-2-5-9-12)14(16)10-6-3-7-11-14;1-2/h1-2,4,8-9,16H,3,5-7,10-11H2;1-2H3
InChIKeyLRVBXPNXHROAJN-UHFFFAOYSA-N
MW248.37 g/mol
LogP3.72
Rot. Bonds2

About cyclohepta-1,4,6-trien-1-yl-(1-hydroxycyclohexyl)methanone;ethane

cyclohepta-1,4,6-trien-1-yl-(1-hydroxycyclohexyl)methanone;ethane (PubChem CID 145302729) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is cyclohepta-1,4,6-trien-1-yl-(1-hydroxycyclohexyl)methanone;ethane.

Molecular Properties

Compound Namecyclohepta-1,4,6-trien-1-yl-(1-hydroxycyclohexyl)methanone;ethane
PubChem CID145302729
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Namecyclohepta-1,4,6-trien-1-yl-(1-hydroxycyclohexyl)methanone;ethane
SMILESCC.O=C(C1=CCC=CC=C1)C1(O)CCCCC1
InChIInChI=1S/C14H18O2.C2H6/c15-13(12-8-4-1-2-5-9-12)14(16)10-6-3-7-11-14;1-2/h1-2,4,8-9,16H,3,5-7,10-11H2;1-2H3
InChIKeyLRVBXPNXHROAJN-UHFFFAOYSA-N
XLogP3.72
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(+)-euroticin I
CID 170990415
(-)-euroticin I
CID 170990416
(2E)-1-(1-hydroxycyclohexyl)-2-buten-1-one
CID 12596917
(3R,4aS,5R)-3-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-4,4a,5,6-tetrahydronaphthalen-2-one
CID 90980947
(7Z,9E)-5-hydroxy-5,10-dimethyltetradeca-7,9-dien-6-one
CID 134993329
3-(16-Hydroxy-3,7,12,16-tetramethyl-15-oxoheptadeca-1,3,5,7,9,11,13-heptaenyl)-2,4,4-trimethylcyclohex-2-en-1-one
CID 53744073
3-[4-(1-Hydroxycyclohexanecarbonyl)-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl]propanoic acid
CID 54227747
2-Hydroxy-1-[4-(3-hydroxypropyl)cyclohexa-1,3-dien-1-yl]-2-methylpropan-1-one
CID 59702671
6-Hydroxy-6-methyl-3-propan-2-ylcyclohex-2-en-1-one
CID 68296627
6-Hexyl-2-hydroxycyclohexa-2,4-dien-1-one
CID 69649103
2-Hydroxy-6-octylcyclohexa-2,4-dien-1-one
CID 69704166
6-Heptadecyl-2-hydroxycyclohexa-2,4-dien-1-one
CID 69704577

Frequently Asked Questions

What is the IUPAC name of cyclohepta-1,4,6-trien-1-yl-(1-hydroxycyclohexyl)methanone;ethane?
The IUPAC name of cyclohepta-1,4,6-trien-1-yl-(1-hydroxycyclohexyl)methanone;ethane (CID 145302729) is cyclohepta-1,4,6-trien-1-yl-(1-hydroxycyclohexyl)methanone;ethane.
What is the SMILES notation for cyclohepta-1,4,6-trien-1-yl-(1-hydroxycyclohexyl)methanone;ethane?
The canonical SMILES for cyclohepta-1,4,6-trien-1-yl-(1-hydroxycyclohexyl)methanone;ethane is CC.O=C(C1=CCC=CC=C1)C1(O)CCCCC1.
What is the InChIKey of cyclohepta-1,4,6-trien-1-yl-(1-hydroxycyclohexyl)methanone;ethane?
The InChIKey is LRVBXPNXHROAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2.C2H6/c15-13(12-8-4-1-2-5-9-12)14(16)10-6-3-7-11-14;1-2/h1-2,4,8-9,16H,3,5-7,10-11H2;1-2H3.
What are the key properties of cyclohepta-1,4,6-trien-1-yl-(1-hydroxycyclohexyl)methanone;ethane?
cyclohepta-1,4,6-trien-1-yl-(1-hydroxycyclohexyl)methanone;ethane has a molecular weight of 248.37 g/mol, XLogP of 3.72, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohepta-1,4,6-trien-1-yl-(1-hydroxycyclohexyl)methanone;ethane is sourced from PubChem (CID 145302729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).