1,9-dioxaspiro[5.5]undecan-4-yl-(4-methylcyclohexen-1-yl)methanone

C17H26O3 — CID 103451050

IUPAC1,9-dioxaspiro[5.5]undecan-4-yl-(4-methylcyclohexen-1-yl)methanone
SMILESCC1CC=C(C(=O)C2CCOC3(CCOCC3)C2)CC1
InChIInChI=1S/C17H26O3/c1-13-2-4-14(5-3-13)16(18)15-6-9-20-17(12-15)7-10-19-11-8-17/h4,13,15H,2-3,5-12H2,1H3
InChIKeyFRCUAWIMRXFJPS-UHFFFAOYSA-N
MW278.39 g/mol
LogP3.28
Rot. Bonds2

About 1,9-dioxaspiro[5.5]undecan-4-yl-(4-methylcyclohexen-1-yl)methanone

1,9-dioxaspiro[5.5]undecan-4-yl-(4-methylcyclohexen-1-yl)methanone (PubChem CID 103451050) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is 1,9-dioxaspiro[5.5]undecan-4-yl-(4-methylcyclohexen-1-yl)methanone.

Molecular Properties

Compound Name1,9-dioxaspiro[5.5]undecan-4-yl-(4-methylcyclohexen-1-yl)methanone
PubChem CID103451050
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name1,9-dioxaspiro[5.5]undecan-4-yl-(4-methylcyclohexen-1-yl)methanone
SMILESCC1CC=C(C(=O)C2CCOC3(CCOCC3)C2)CC1
InChIInChI=1S/C17H26O3/c1-13-2-4-14(5-3-13)16(18)15-6-9-20-17(12-15)7-10-19-11-8-17/h4,13,15H,2-3,5-12H2,1H3
InChIKeyFRCUAWIMRXFJPS-UHFFFAOYSA-N
XLogP3.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2,6-dimethyl-4-pyridinyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
CID 107502445
(3,5-dibromophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
CID 107977143
(2,6-difluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
CID 79909705
1,9-dioxaspiro[5.5]undecan-4-yl(furan-2-yl)methanone
CID 79921773
(2-bromo-5-methylphenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
CID 115784620
1,9-dioxaspiro[5.5]undecan-4-yl-(4-fluoro-3-methylphenyl)methanone
CID 79908392
(5-chloro-2-methylphenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
CID 115784636
(3-chlorothiophen-2-yl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
CID 115784618
(3-chlorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
CID 79912670
(3-bromo-5-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
CID 79909445
(4-bromo-3,5-dimethylphenyl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanone
CID 114329724
(5-chloro-2-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
CID 114885073

Frequently Asked Questions

What is the IUPAC name of 1,9-dioxaspiro[5.5]undecan-4-yl-(4-methylcyclohexen-1-yl)methanone?
The IUPAC name of 1,9-dioxaspiro[5.5]undecan-4-yl-(4-methylcyclohexen-1-yl)methanone (CID 103451050) is 1,9-dioxaspiro[5.5]undecan-4-yl-(4-methylcyclohexen-1-yl)methanone.
What is the SMILES notation for 1,9-dioxaspiro[5.5]undecan-4-yl-(4-methylcyclohexen-1-yl)methanone?
The canonical SMILES for 1,9-dioxaspiro[5.5]undecan-4-yl-(4-methylcyclohexen-1-yl)methanone is CC1CC=C(C(=O)C2CCOC3(CCOCC3)C2)CC1.
What is the InChIKey of 1,9-dioxaspiro[5.5]undecan-4-yl-(4-methylcyclohexen-1-yl)methanone?
The InChIKey is FRCUAWIMRXFJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3/c1-13-2-4-14(5-3-13)16(18)15-6-9-20-17(12-15)7-10-19-11-8-17/h4,13,15H,2-3,5-12H2,1H3.
What are the key properties of 1,9-dioxaspiro[5.5]undecan-4-yl-(4-methylcyclohexen-1-yl)methanone?
1,9-dioxaspiro[5.5]undecan-4-yl-(4-methylcyclohexen-1-yl)methanone has a molecular weight of 278.39 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9-dioxaspiro[5.5]undecan-4-yl-(4-methylcyclohexen-1-yl)methanone is sourced from PubChem (CID 103451050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).