1-cyclohexyl-3-[9-(7-hydroxyheptyl)-1,4-dioxaspiro[4.4]nonan-8-yl]propan-1-one

C23H40O4 — CID 20542912

IUPAC1-cyclohexyl-3-[9-(7-hydroxyheptyl)-1,4-dioxaspiro[4.4]nonan-8-yl]propan-1-one
SMILESO=C(CCC1CCC2(OCCO2)C1CCCCCCCO)C1CCCCC1
InChIInChI=1S/C23H40O4/c24-16-8-3-1-2-7-11-21-19(14-15-23(21)26-17-18-27-23)12-13-22(25)20-9-5-4-6-10-20/h19-21,24H,1-18H2
InChIKeyGBEUXPVCPFZCFN-UHFFFAOYSA-N
MW380.57 g/mol
LogP5.02
Rot. Bonds11

About 1-cyclohexyl-3-[9-(7-hydroxyheptyl)-1,4-dioxaspiro[4.4]nonan-8-yl]propan-1-one

1-cyclohexyl-3-[9-(7-hydroxyheptyl)-1,4-dioxaspiro[4.4]nonan-8-yl]propan-1-one (PubChem CID 20542912) has the molecular formula C23H40O4 and a molecular weight of 380.57 g/mol. Its IUPAC name is 1-cyclohexyl-3-[9-(7-hydroxyheptyl)-1,4-dioxaspiro[4.4]nonan-8-yl]propan-1-one.

Molecular Properties

Compound Name1-cyclohexyl-3-[9-(7-hydroxyheptyl)-1,4-dioxaspiro[4.4]nonan-8-yl]propan-1-one
PubChem CID20542912
Molecular FormulaC23H40O4
Molecular Weight380.57 g/mol
Exact Mass380.29
IUPAC Name1-cyclohexyl-3-[9-(7-hydroxyheptyl)-1,4-dioxaspiro[4.4]nonan-8-yl]propan-1-one
SMILESO=C(CCC1CCC2(OCCO2)C1CCCCCCCO)C1CCCCC1
InChIInChI=1S/C23H40O4/c24-16-8-3-1-2-7-11-21-19(14-15-23(21)26-17-18-27-23)12-13-22(25)20-9-5-4-6-10-20/h19-21,24H,1-18H2
InChIKeyGBEUXPVCPFZCFN-UHFFFAOYSA-N
XLogP5.02
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.57
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[9-(7-hydroxyheptyl)-1,4-dioxaspiro[4.4]nonan-8-yl]propan-1-one?
The IUPAC name of 1-cyclohexyl-3-[9-(7-hydroxyheptyl)-1,4-dioxaspiro[4.4]nonan-8-yl]propan-1-one (CID 20542912) is 1-cyclohexyl-3-[9-(7-hydroxyheptyl)-1,4-dioxaspiro[4.4]nonan-8-yl]propan-1-one.
What is the SMILES notation for 1-cyclohexyl-3-[9-(7-hydroxyheptyl)-1,4-dioxaspiro[4.4]nonan-8-yl]propan-1-one?
The canonical SMILES for 1-cyclohexyl-3-[9-(7-hydroxyheptyl)-1,4-dioxaspiro[4.4]nonan-8-yl]propan-1-one is O=C(CCC1CCC2(OCCO2)C1CCCCCCCO)C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-[9-(7-hydroxyheptyl)-1,4-dioxaspiro[4.4]nonan-8-yl]propan-1-one?
The InChIKey is GBEUXPVCPFZCFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O4/c24-16-8-3-1-2-7-11-21-19(14-15-23(21)26-17-18-27-23)12-13-22(25)20-9-5-4-6-10-20/h19-21,24H,1-18H2.
What are the key properties of 1-cyclohexyl-3-[9-(7-hydroxyheptyl)-1,4-dioxaspiro[4.4]nonan-8-yl]propan-1-one?
1-cyclohexyl-3-[9-(7-hydroxyheptyl)-1,4-dioxaspiro[4.4]nonan-8-yl]propan-1-one has a molecular weight of 380.57 g/mol, XLogP of 5.02, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[9-(7-hydroxyheptyl)-1,4-dioxaspiro[4.4]nonan-8-yl]propan-1-one is sourced from PubChem (CID 20542912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).