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

C17H28O4 — CID 103450723

IUPAC1,9-dioxaspiro[5.5]undecan-4-yl-(1-hydroxy-4-methylcyclohexyl)methanone
SMILESCC1CCC(O)(C(=O)C2CCOC3(CCOCC3)C2)CC1
InChIInChI=1S/C17H28O4/c1-13-2-5-17(19,6-3-13)15(18)14-4-9-21-16(12-14)7-10-20-11-8-16/h13-14,19H,2-12H2,1H3
InChIKeyKJKWDYOCLJBNTD-UHFFFAOYSA-N
MW296.41 g/mol
LogP2.47
Rot. Bonds2

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

1,9-dioxaspiro[5.5]undecan-4-yl-(1-hydroxy-4-methylcyclohexyl)methanone (PubChem CID 103450723) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is 1,9-dioxaspiro[5.5]undecan-4-yl-(1-hydroxy-4-methylcyclohexyl)methanone.

Molecular Properties

Compound Name1,9-dioxaspiro[5.5]undecan-4-yl-(1-hydroxy-4-methylcyclohexyl)methanone
PubChem CID103450723
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Name1,9-dioxaspiro[5.5]undecan-4-yl-(1-hydroxy-4-methylcyclohexyl)methanone
SMILESCC1CCC(O)(C(=O)C2CCOC3(CCOCC3)C2)CC1
InChIInChI=1S/C17H28O4/c1-13-2-5-17(19,6-3-13)15(18)14-4-9-21-16(12-14)7-10-20-11-8-16/h13-14,19H,2-12H2,1H3
InChIKeyKJKWDYOCLJBNTD-UHFFFAOYSA-N
XLogP2.47
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,9-dioxaspiro[5.5]undecan-4-yl-(1-hydroxy-4-methylcyclohexyl)methanone?
The IUPAC name of 1,9-dioxaspiro[5.5]undecan-4-yl-(1-hydroxy-4-methylcyclohexyl)methanone (CID 103450723) is 1,9-dioxaspiro[5.5]undecan-4-yl-(1-hydroxy-4-methylcyclohexyl)methanone.
What is the SMILES notation for 1,9-dioxaspiro[5.5]undecan-4-yl-(1-hydroxy-4-methylcyclohexyl)methanone?
The canonical SMILES for 1,9-dioxaspiro[5.5]undecan-4-yl-(1-hydroxy-4-methylcyclohexyl)methanone is CC1CCC(O)(C(=O)C2CCOC3(CCOCC3)C2)CC1.
What is the InChIKey of 1,9-dioxaspiro[5.5]undecan-4-yl-(1-hydroxy-4-methylcyclohexyl)methanone?
The InChIKey is KJKWDYOCLJBNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O4/c1-13-2-5-17(19,6-3-13)15(18)14-4-9-21-16(12-14)7-10-20-11-8-16/h13-14,19H,2-12H2,1H3.
What are the key properties of 1,9-dioxaspiro[5.5]undecan-4-yl-(1-hydroxy-4-methylcyclohexyl)methanone?
1,9-dioxaspiro[5.5]undecan-4-yl-(1-hydroxy-4-methylcyclohexyl)methanone has a molecular weight of 296.41 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9-dioxaspiro[5.5]undecan-4-yl-(1-hydroxy-4-methylcyclohexyl)methanone is sourced from PubChem (CID 103450723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).