4-(1,4-dioxaspiro[4.5]decan-8-yl)-2-methylcyclohexan-1-one;8-[(4Z)-3-methyl-4-propylidenecyclohexyl]-1,4-dioxaspiro[4.5]decane

C33H54O5 — CID 161263348

IUPAC4-(1,4-dioxaspiro[4.5]decan-8-yl)-2-methylcyclohexan-1-one;8-[(4Z)-3-methyl-4-propylidenecyclohexyl]-1,4-dioxaspiro[4.5]decane
SMILESCC/C=C1/CCC(C2CCC3(CC2)OCCO3)CC1C.CC1CC(C2CCC3(CC2)OCCO3)CCC1=O
InChIInChI=1S/C18H30O2.C15H24O3/c1-3-4-15-5-6-17(13-14(15)2)16-7-9-18(10-8-16)19-11-12-20-18;1-11-10-13(2-3-14(11)16)12-4-6-15(7-5-12)17-8-9-18-15/h4,14,16-17H,3,5-13H2,1-2H3;11-13H,2-10H2,1H3/b15-4-;
InChIKeyVCVUZVAUBPEGOB-PZAJBRPHSA-N
MW530.79 g/mol
LogP7.62
Rot. Bonds3

About 4-(1,4-dioxaspiro[4.5]decan-8-yl)-2-methylcyclohexan-1-one;8-[(4Z)-3-methyl-4-propylidenecyclohexyl]-1,4-dioxaspiro[4.5]decane

4-(1,4-dioxaspiro[4.5]decan-8-yl)-2-methylcyclohexan-1-one;8-[(4Z)-3-methyl-4-propylidenecyclohexyl]-1,4-dioxaspiro[4.5]decane (PubChem CID 161263348) has the molecular formula C33H54O5 and a molecular weight of 530.79 g/mol. Its IUPAC name is 4-(1,4-dioxaspiro[4.5]decan-8-yl)-2-methylcyclohexan-1-one;8-[(4Z)-3-methyl-4-propylidenecyclohexyl]-1,4-dioxaspiro[4.5]decane.

Molecular Properties

Compound Name4-(1,4-dioxaspiro[4.5]decan-8-yl)-2-methylcyclohexan-1-one;8-[(4Z)-3-methyl-4-propylidenecyclohexyl]-1,4-dioxaspiro[4.5]decane
PubChem CID161263348
Molecular FormulaC33H54O5
Molecular Weight530.79 g/mol
Exact Mass530.40
IUPAC Name4-(1,4-dioxaspiro[4.5]decan-8-yl)-2-methylcyclohexan-1-one;8-[(4Z)-3-methyl-4-propylidenecyclohexyl]-1,4-dioxaspiro[4.5]decane
SMILESCC/C=C1/CCC(C2CCC3(CC2)OCCO3)CC1C.CC1CC(C2CCC3(CC2)OCCO3)CCC1=O
InChIInChI=1S/C18H30O2.C15H24O3/c1-3-4-15-5-6-17(13-14(15)2)16-7-9-18(10-8-16)19-11-12-20-18;1-11-10-13(2-3-14(11)16)12-4-6-15(7-5-12)17-8-9-18-15/h4,14,16-17H,3,5-13H2,1-2H3;11-13H,2-10H2,1H3/b15-4-;
InChIKeyVCVUZVAUBPEGOB-PZAJBRPHSA-N
XLogP7.62
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.79
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(1,4-dioxaspiro[4.5]decan-8-yl)-2-methylcyclohexan-1-one;8-[(4Z)-3-methyl-4-propylidenecyclohexyl]-1,4-dioxaspiro[4.5]decane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(1,4-dioxaspiro[4.5]decan-8-yl)-2-methylcyclohexan-1-one;8-[(4Z)-3-methyl-4-propylidenecyclohexyl]-1,4-dioxaspiro[4.5]decane?
The IUPAC name of 4-(1,4-dioxaspiro[4.5]decan-8-yl)-2-methylcyclohexan-1-one;8-[(4Z)-3-methyl-4-propylidenecyclohexyl]-1,4-dioxaspiro[4.5]decane (CID 161263348) is 4-(1,4-dioxaspiro[4.5]decan-8-yl)-2-methylcyclohexan-1-one;8-[(4Z)-3-methyl-4-propylidenecyclohexyl]-1,4-dioxaspiro[4.5]decane.
What is the SMILES notation for 4-(1,4-dioxaspiro[4.5]decan-8-yl)-2-methylcyclohexan-1-one;8-[(4Z)-3-methyl-4-propylidenecyclohexyl]-1,4-dioxaspiro[4.5]decane?
The canonical SMILES for 4-(1,4-dioxaspiro[4.5]decan-8-yl)-2-methylcyclohexan-1-one;8-[(4Z)-3-methyl-4-propylidenecyclohexyl]-1,4-dioxaspiro[4.5]decane is CC/C=C1/CCC(C2CCC3(CC2)OCCO3)CC1C.CC1CC(C2CCC3(CC2)OCCO3)CCC1=O.
What is the InChIKey of 4-(1,4-dioxaspiro[4.5]decan-8-yl)-2-methylcyclohexan-1-one;8-[(4Z)-3-methyl-4-propylidenecyclohexyl]-1,4-dioxaspiro[4.5]decane?
The InChIKey is VCVUZVAUBPEGOB-PZAJBRPHSA-N. The full InChI is InChI=1S/C18H30O2.C15H24O3/c1-3-4-15-5-6-17(13-14(15)2)16-7-9-18(10-8-16)19-11-12-20-18;1-11-10-13(2-3-14(11)16)12-4-6-15(7-5-12)17-8-9-18-15/h4,14,16-17H,3,5-13H2,1-2H3;11-13H,2-10H2,1H3/b15-4-;.
What are the key properties of 4-(1,4-dioxaspiro[4.5]decan-8-yl)-2-methylcyclohexan-1-one;8-[(4Z)-3-methyl-4-propylidenecyclohexyl]-1,4-dioxaspiro[4.5]decane?
4-(1,4-dioxaspiro[4.5]decan-8-yl)-2-methylcyclohexan-1-one;8-[(4Z)-3-methyl-4-propylidenecyclohexyl]-1,4-dioxaspiro[4.5]decane has a molecular weight of 530.79 g/mol, XLogP of 7.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-dioxaspiro[4.5]decan-8-yl)-2-methylcyclohexan-1-one;8-[(4Z)-3-methyl-4-propylidenecyclohexyl]-1,4-dioxaspiro[4.5]decane is sourced from PubChem (CID 161263348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).