4-[(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl)methyl]cyclohexan-1-one

C18H30O3 — CID 20633975

IUPAC4-[(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl)methyl]cyclohexan-1-one
SMILESCC1(C)COC2(CCC(CC3CCC(=O)CC3)CC2)OC1
InChIInChI=1S/C18H30O3/c1-17(2)12-20-18(21-13-17)9-7-15(8-10-18)11-14-3-5-16(19)6-4-14/h14-15H,3-13H2,1-2H3
InChIKeyZHWNCPGPFBDZSX-UHFFFAOYSA-N
MW294.43 g/mol
LogP4.10
Rot. Bonds2

About 4-[(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl)methyl]cyclohexan-1-one

4-[(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl)methyl]cyclohexan-1-one (PubChem CID 20633975) has the molecular formula C18H30O3 and a molecular weight of 294.43 g/mol. Its IUPAC name is 4-[(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl)methyl]cyclohexan-1-one.

Molecular Properties

Compound Name4-[(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl)methyl]cyclohexan-1-one
PubChem CID20633975
Molecular FormulaC18H30O3
Molecular Weight294.43 g/mol
Exact Mass294.22
IUPAC Name4-[(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl)methyl]cyclohexan-1-one
SMILESCC1(C)COC2(CCC(CC3CCC(=O)CC3)CC2)OC1
InChIInChI=1S/C18H30O3/c1-17(2)12-20-18(21-13-17)9-7-15(8-10-18)11-14-3-5-16(19)6-4-14/h14-15H,3-13H2,1-2H3
InChIKeyZHWNCPGPFBDZSX-UHFFFAOYSA-N
XLogP4.10
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.43
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl)methyl]cyclohexan-1-one?
The IUPAC name of 4-[(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl)methyl]cyclohexan-1-one (CID 20633975) is 4-[(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl)methyl]cyclohexan-1-one.
What is the SMILES notation for 4-[(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl)methyl]cyclohexan-1-one?
The canonical SMILES for 4-[(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl)methyl]cyclohexan-1-one is CC1(C)COC2(CCC(CC3CCC(=O)CC3)CC2)OC1.
What is the InChIKey of 4-[(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl)methyl]cyclohexan-1-one?
The InChIKey is ZHWNCPGPFBDZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O3/c1-17(2)12-20-18(21-13-17)9-7-15(8-10-18)11-14-3-5-16(19)6-4-14/h14-15H,3-13H2,1-2H3.
What are the key properties of 4-[(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl)methyl]cyclohexan-1-one?
4-[(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl)methyl]cyclohexan-1-one has a molecular weight of 294.43 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl)methyl]cyclohexan-1-one is sourced from PubChem (CID 20633975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).