3-[(Z)-4-[1-(3-hydroxypropyl)cyclohexyl]-2-methyl-3-oxobut-1-enyl]-2-methoxy-1,5-dioxaspiro[5.5]undec-2-en-4-one

C24H36O6 — CID 143291837

IUPAC3-[(Z)-4-[1-(3-hydroxypropyl)cyclohexyl]-2-methyl-3-oxobut-1-enyl]-2-methoxy-1,5-dioxaspiro[5.5]undec-2-en-4-one
SMILESCOC1=C(/C=C(/C)C(=O)CC2(CCCO)CCCCC2)C(=O)OC2(CCCCC2)O1
InChIInChI=1S/C24H36O6/c1-18(20(26)17-23(12-9-15-25)10-5-3-6-11-23)16-19-21(27)29-24(30-22(19)28-2)13-7-4-8-14-24/h16,25H,3-15,17H2,1-2H3/b18-16-
InChIKeyBAVJAYWOBZJLKJ-VLGSPTGOSA-N
MW420.55 g/mol
LogP4.71
Rot. Bonds8

About 3-[(Z)-4-[1-(3-hydroxypropyl)cyclohexyl]-2-methyl-3-oxobut-1-enyl]-2-methoxy-1,5-dioxaspiro[5.5]undec-2-en-4-one

3-[(Z)-4-[1-(3-hydroxypropyl)cyclohexyl]-2-methyl-3-oxobut-1-enyl]-2-methoxy-1,5-dioxaspiro[5.5]undec-2-en-4-one (PubChem CID 143291837) has the molecular formula C24H36O6 and a molecular weight of 420.55 g/mol. Its IUPAC name is 3-[(Z)-4-[1-(3-hydroxypropyl)cyclohexyl]-2-methyl-3-oxobut-1-enyl]-2-methoxy-1,5-dioxaspiro[5.5]undec-2-en-4-one.

Molecular Properties

Compound Name3-[(Z)-4-[1-(3-hydroxypropyl)cyclohexyl]-2-methyl-3-oxobut-1-enyl]-2-methoxy-1,5-dioxaspiro[5.5]undec-2-en-4-one
PubChem CID143291837
Molecular FormulaC24H36O6
Molecular Weight420.55 g/mol
Exact Mass420.25
IUPAC Name3-[(Z)-4-[1-(3-hydroxypropyl)cyclohexyl]-2-methyl-3-oxobut-1-enyl]-2-methoxy-1,5-dioxaspiro[5.5]undec-2-en-4-one
SMILESCOC1=C(/C=C(/C)C(=O)CC2(CCCO)CCCCC2)C(=O)OC2(CCCCC2)O1
InChIInChI=1S/C24H36O6/c1-18(20(26)17-23(12-9-15-25)10-5-3-6-11-23)16-19-21(27)29-24(30-22(19)28-2)13-7-4-8-14-24/h16,25H,3-15,17H2,1-2H3/b18-16-
InChIKeyBAVJAYWOBZJLKJ-VLGSPTGOSA-N
XLogP4.71
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[(Z)-4-[1-(3-hydroxypropyl)cyclohexyl]-2-methyl-3-oxobut-1-enyl]-2-methoxy-1,5-dioxaspiro[5.5]undec-2-en-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-4-[1-(3-hydroxypropyl)cyclohexyl]-2-methyl-3-oxobut-1-enyl]-2-methoxy-1,5-dioxaspiro[5.5]undec-2-en-4-one?
The IUPAC name of 3-[(Z)-4-[1-(3-hydroxypropyl)cyclohexyl]-2-methyl-3-oxobut-1-enyl]-2-methoxy-1,5-dioxaspiro[5.5]undec-2-en-4-one (CID 143291837) is 3-[(Z)-4-[1-(3-hydroxypropyl)cyclohexyl]-2-methyl-3-oxobut-1-enyl]-2-methoxy-1,5-dioxaspiro[5.5]undec-2-en-4-one.
What is the SMILES notation for 3-[(Z)-4-[1-(3-hydroxypropyl)cyclohexyl]-2-methyl-3-oxobut-1-enyl]-2-methoxy-1,5-dioxaspiro[5.5]undec-2-en-4-one?
The canonical SMILES for 3-[(Z)-4-[1-(3-hydroxypropyl)cyclohexyl]-2-methyl-3-oxobut-1-enyl]-2-methoxy-1,5-dioxaspiro[5.5]undec-2-en-4-one is COC1=C(/C=C(/C)C(=O)CC2(CCCO)CCCCC2)C(=O)OC2(CCCCC2)O1.
What is the InChIKey of 3-[(Z)-4-[1-(3-hydroxypropyl)cyclohexyl]-2-methyl-3-oxobut-1-enyl]-2-methoxy-1,5-dioxaspiro[5.5]undec-2-en-4-one?
The InChIKey is BAVJAYWOBZJLKJ-VLGSPTGOSA-N. The full InChI is InChI=1S/C24H36O6/c1-18(20(26)17-23(12-9-15-25)10-5-3-6-11-23)16-19-21(27)29-24(30-22(19)28-2)13-7-4-8-14-24/h16,25H,3-15,17H2,1-2H3/b18-16-.
What are the key properties of 3-[(Z)-4-[1-(3-hydroxypropyl)cyclohexyl]-2-methyl-3-oxobut-1-enyl]-2-methoxy-1,5-dioxaspiro[5.5]undec-2-en-4-one?
3-[(Z)-4-[1-(3-hydroxypropyl)cyclohexyl]-2-methyl-3-oxobut-1-enyl]-2-methoxy-1,5-dioxaspiro[5.5]undec-2-en-4-one has a molecular weight of 420.55 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-4-[1-(3-hydroxypropyl)cyclohexyl]-2-methyl-3-oxobut-1-enyl]-2-methoxy-1,5-dioxaspiro[5.5]undec-2-en-4-one is sourced from PubChem (CID 143291837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).