bis(4-[1-(hydroxymethyl)-4-methylcyclohexyl]butan-2-one);methyl 3-(1-formyl-4-methylcyclohex-3-en-1-yl)propanoate;9-methyl-3-methylidene-2-oxaspiro[5.5]undecane;molecular hydrogen

C48H84O8 — CID 158677456

IUPACbis(4-[1-(hydroxymethyl)-4-methylcyclohexyl]butan-2-one);methyl 3-(1-formyl-4-methylcyclohex-3-en-1-yl)propanoate;9-methyl-3-methylidene-2-oxaspiro[5.5]undecane;molecular hydrogen
SMILESC=C1CCC2(CCC(C)CC2)CO1.CC(=O)CCC1(CO)CCC(C)CC1.CC(=O)CCC1(CO)CCC(C)CC1.COC(=O)CCC1(C=O)CC=C(C)CC1.[H][H]
InChIInChI=1S/C12H18O3.2C12H22O2.C12H20O.H2/c1-10-3-6-12(9-13,7-4-10)8-5-11(14)15-2;2*1-10-3-6-12(9-13,7-4-10)8-5-11(2)14;1-10-3-6-12(7-4-10)8-5-11(2)13-9-12;/h3,9H,4-8H2,1-2H3;2*10,13H,3-9H2,1-2H3;10H,2-9H2,1H3;1H
InChIKeyIERVDVLHPLWWGY-UHFFFAOYSA-N
MW789.19 g/mol
LogP11.10
Rot. Bonds12

About bis(4-[1-(hydroxymethyl)-4-methylcyclohexyl]butan-2-one);methyl 3-(1-formyl-4-methylcyclohex-3-en-1-yl)propanoate;9-methyl-3-methylidene-2-oxaspiro[5.5]undecane;molecular hydrogen

bis(4-[1-(hydroxymethyl)-4-methylcyclohexyl]butan-2-one);methyl 3-(1-formyl-4-methylcyclohex-3-en-1-yl)propanoate;9-methyl-3-methylidene-2-oxaspiro[5.5]undecane;molecular hydrogen (PubChem CID 158677456) has the molecular formula C48H84O8 and a molecular weight of 789.19 g/mol. Its IUPAC name is bis(4-[1-(hydroxymethyl)-4-methylcyclohexyl]butan-2-one);methyl 3-(1-formyl-4-methylcyclohex-3-en-1-yl)propanoate;9-methyl-3-methylidene-2-oxaspiro[5.5]undecane;molecular hydrogen.

Molecular Properties

Compound Namebis(4-[1-(hydroxymethyl)-4-methylcyclohexyl]butan-2-one);methyl 3-(1-formyl-4-methylcyclohex-3-en-1-yl)propanoate;9-methyl-3-methylidene-2-oxaspiro[5.5]undecane;molecular hydrogen
PubChem CID158677456
Molecular FormulaC48H84O8
Molecular Weight789.19 g/mol
Exact Mass788.62
IUPAC Namebis(4-[1-(hydroxymethyl)-4-methylcyclohexyl]butan-2-one);methyl 3-(1-formyl-4-methylcyclohex-3-en-1-yl)propanoate;9-methyl-3-methylidene-2-oxaspiro[5.5]undecane;molecular hydrogen
SMILESC=C1CCC2(CCC(C)CC2)CO1.CC(=O)CCC1(CO)CCC(C)CC1.CC(=O)CCC1(CO)CCC(C)CC1.COC(=O)CCC1(C=O)CC=C(C)CC1.[H][H]
InChIInChI=1S/C12H18O3.2C12H22O2.C12H20O.H2/c1-10-3-6-12(9-13,7-4-10)8-5-11(14)15-2;2*1-10-3-6-12(9-13,7-4-10)8-5-11(2)14;1-10-3-6-12(7-4-10)8-5-11(2)13-9-12;/h3,9H,4-8H2,1-2H3;2*10,13H,3-9H2,1-2H3;10H,2-9H2,1H3;1H
InChIKeyIERVDVLHPLWWGY-UHFFFAOYSA-N
XLogP11.10
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.19
LogP ≤ 511.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze bis(4-[1-(hydroxymethyl)-4-methylcyclohexyl]butan-2-one);methyl 3-(1-formyl-4-methylcyclohex-3-en-1-yl)propanoate;9-methyl-3-methylidene-2-oxaspiro[5.5]undecane;molecular hydrogen with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(4-[1-(hydroxymethyl)-4-methylcyclohexyl]butan-2-one);methyl 3-(1-formyl-4-methylcyclohex-3-en-1-yl)propanoate;9-methyl-3-methylidene-2-oxaspiro[5.5]undecane;molecular hydrogen?
The IUPAC name of bis(4-[1-(hydroxymethyl)-4-methylcyclohexyl]butan-2-one);methyl 3-(1-formyl-4-methylcyclohex-3-en-1-yl)propanoate;9-methyl-3-methylidene-2-oxaspiro[5.5]undecane;molecular hydrogen (CID 158677456) is bis(4-[1-(hydroxymethyl)-4-methylcyclohexyl]butan-2-one);methyl 3-(1-formyl-4-methylcyclohex-3-en-1-yl)propanoate;9-methyl-3-methylidene-2-oxaspiro[5.5]undecane;molecular hydrogen.
What is the SMILES notation for bis(4-[1-(hydroxymethyl)-4-methylcyclohexyl]butan-2-one);methyl 3-(1-formyl-4-methylcyclohex-3-en-1-yl)propanoate;9-methyl-3-methylidene-2-oxaspiro[5.5]undecane;molecular hydrogen?
The canonical SMILES for bis(4-[1-(hydroxymethyl)-4-methylcyclohexyl]butan-2-one);methyl 3-(1-formyl-4-methylcyclohex-3-en-1-yl)propanoate;9-methyl-3-methylidene-2-oxaspiro[5.5]undecane;molecular hydrogen is C=C1CCC2(CCC(C)CC2)CO1.CC(=O)CCC1(CO)CCC(C)CC1.CC(=O)CCC1(CO)CCC(C)CC1.COC(=O)CCC1(C=O)CC=C(C)CC1.[H][H].
What is the InChIKey of bis(4-[1-(hydroxymethyl)-4-methylcyclohexyl]butan-2-one);methyl 3-(1-formyl-4-methylcyclohex-3-en-1-yl)propanoate;9-methyl-3-methylidene-2-oxaspiro[5.5]undecane;molecular hydrogen?
The InChIKey is IERVDVLHPLWWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3.2C12H22O2.C12H20O.H2/c1-10-3-6-12(9-13,7-4-10)8-5-11(14)15-2;2*1-10-3-6-12(9-13,7-4-10)8-5-11(2)14;1-10-3-6-12(7-4-10)8-5-11(2)13-9-12;/h3,9H,4-8H2,1-2H3;2*10,13H,3-9H2,1-2H3;10H,2-9H2,1H3;1H.
What are the key properties of bis(4-[1-(hydroxymethyl)-4-methylcyclohexyl]butan-2-one);methyl 3-(1-formyl-4-methylcyclohex-3-en-1-yl)propanoate;9-methyl-3-methylidene-2-oxaspiro[5.5]undecane;molecular hydrogen?
bis(4-[1-(hydroxymethyl)-4-methylcyclohexyl]butan-2-one);methyl 3-(1-formyl-4-methylcyclohex-3-en-1-yl)propanoate;9-methyl-3-methylidene-2-oxaspiro[5.5]undecane;molecular hydrogen has a molecular weight of 789.19 g/mol, XLogP of 11.10, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-[1-(hydroxymethyl)-4-methylcyclohexyl]butan-2-one);methyl 3-(1-formyl-4-methylcyclohex-3-en-1-yl)propanoate;9-methyl-3-methylidene-2-oxaspiro[5.5]undecane;molecular hydrogen is sourced from PubChem (CID 158677456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).