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

C48H84O9 — CID 159879327

IUPAC4-[1-(hydroxymethyl)-4-methylcyclohexyl]butan-2-one;methyl 3-(1-formyl-4-methylcyclohex-3-en-1-yl)propanoate;methyl 3-[1-(hydroxymethyl)-4-methylcyclohexyl]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.COC(=O)CCC1(C=O)CC=C(C)CC1.COC(=O)CCC1(CO)CCC(C)CC1.[H][H]
InChIInChI=1S/C12H22O3.C12H18O3.C12H22O2.C12H20O.H2/c2*1-10-3-6-12(9-13,7-4-10)8-5-11(14)15-2;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;/h10,13H,3-9H2,1-2H3;3,9H,4-8H2,1-2H3;10,13H,3-9H2,1-2H3;10H,2-9H2,1H3;1H
InChIKeyNTICTRIOLDBZPQ-UHFFFAOYSA-N
MW805.19 g/mol
LogP10.68
Rot. Bonds12

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

4-[1-(hydroxymethyl)-4-methylcyclohexyl]butan-2-one;methyl 3-(1-formyl-4-methylcyclohex-3-en-1-yl)propanoate;methyl 3-[1-(hydroxymethyl)-4-methylcyclohexyl]propanoate;9-methyl-3-methylidene-2-oxaspiro[5.5]undecane;molecular hydrogen (PubChem CID 159879327) has the molecular formula C48H84O9 and a molecular weight of 805.19 g/mol. Its IUPAC name is 4-[1-(hydroxymethyl)-4-methylcyclohexyl]butan-2-one;methyl 3-(1-formyl-4-methylcyclohex-3-en-1-yl)propanoate;methyl 3-[1-(hydroxymethyl)-4-methylcyclohexyl]propanoate;9-methyl-3-methylidene-2-oxaspiro[5.5]undecane;molecular hydrogen.

Molecular Properties

Compound Name4-[1-(hydroxymethyl)-4-methylcyclohexyl]butan-2-one;methyl 3-(1-formyl-4-methylcyclohex-3-en-1-yl)propanoate;methyl 3-[1-(hydroxymethyl)-4-methylcyclohexyl]propanoate;9-methyl-3-methylidene-2-oxaspiro[5.5]undecane;molecular hydrogen
PubChem CID159879327
Molecular FormulaC48H84O9
Molecular Weight805.19 g/mol
Exact Mass804.61
IUPAC Name4-[1-(hydroxymethyl)-4-methylcyclohexyl]butan-2-one;methyl 3-(1-formyl-4-methylcyclohex-3-en-1-yl)propanoate;methyl 3-[1-(hydroxymethyl)-4-methylcyclohexyl]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.COC(=O)CCC1(C=O)CC=C(C)CC1.COC(=O)CCC1(CO)CCC(C)CC1.[H][H]
InChIInChI=1S/C12H22O3.C12H18O3.C12H22O2.C12H20O.H2/c2*1-10-3-6-12(9-13,7-4-10)8-5-11(14)15-2;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;/h10,13H,3-9H2,1-2H3;3,9H,4-8H2,1-2H3;10,13H,3-9H2,1-2H3;10H,2-9H2,1H3;1H
InChIKeyNTICTRIOLDBZPQ-UHFFFAOYSA-N
XLogP10.68
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.19
LogP ≤ 510.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(hydroxymethyl)-4-methylcyclohexyl]butan-2-one;methyl 3-(1-formyl-4-methylcyclohex-3-en-1-yl)propanoate;methyl 3-[1-(hydroxymethyl)-4-methylcyclohexyl]propanoate;9-methyl-3-methylidene-2-oxaspiro[5.5]undecane;molecular hydrogen?
The IUPAC name of 4-[1-(hydroxymethyl)-4-methylcyclohexyl]butan-2-one;methyl 3-(1-formyl-4-methylcyclohex-3-en-1-yl)propanoate;methyl 3-[1-(hydroxymethyl)-4-methylcyclohexyl]propanoate;9-methyl-3-methylidene-2-oxaspiro[5.5]undecane;molecular hydrogen (CID 159879327) is 4-[1-(hydroxymethyl)-4-methylcyclohexyl]butan-2-one;methyl 3-(1-formyl-4-methylcyclohex-3-en-1-yl)propanoate;methyl 3-[1-(hydroxymethyl)-4-methylcyclohexyl]propanoate;9-methyl-3-methylidene-2-oxaspiro[5.5]undecane;molecular hydrogen.
What is the SMILES notation for 4-[1-(hydroxymethyl)-4-methylcyclohexyl]butan-2-one;methyl 3-(1-formyl-4-methylcyclohex-3-en-1-yl)propanoate;methyl 3-[1-(hydroxymethyl)-4-methylcyclohexyl]propanoate;9-methyl-3-methylidene-2-oxaspiro[5.5]undecane;molecular hydrogen?
The canonical SMILES for 4-[1-(hydroxymethyl)-4-methylcyclohexyl]butan-2-one;methyl 3-(1-formyl-4-methylcyclohex-3-en-1-yl)propanoate;methyl 3-[1-(hydroxymethyl)-4-methylcyclohexyl]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.COC(=O)CCC1(C=O)CC=C(C)CC1.COC(=O)CCC1(CO)CCC(C)CC1.[H][H].
What is the InChIKey of 4-[1-(hydroxymethyl)-4-methylcyclohexyl]butan-2-one;methyl 3-(1-formyl-4-methylcyclohex-3-en-1-yl)propanoate;methyl 3-[1-(hydroxymethyl)-4-methylcyclohexyl]propanoate;9-methyl-3-methylidene-2-oxaspiro[5.5]undecane;molecular hydrogen?
The InChIKey is NTICTRIOLDBZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3.C12H18O3.C12H22O2.C12H20O.H2/c2*1-10-3-6-12(9-13,7-4-10)8-5-11(14)15-2;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;/h10,13H,3-9H2,1-2H3;3,9H,4-8H2,1-2H3;10,13H,3-9H2,1-2H3;10H,2-9H2,1H3;1H.
What are the key properties of 4-[1-(hydroxymethyl)-4-methylcyclohexyl]butan-2-one;methyl 3-(1-formyl-4-methylcyclohex-3-en-1-yl)propanoate;methyl 3-[1-(hydroxymethyl)-4-methylcyclohexyl]propanoate;9-methyl-3-methylidene-2-oxaspiro[5.5]undecane;molecular hydrogen?
4-[1-(hydroxymethyl)-4-methylcyclohexyl]butan-2-one;methyl 3-(1-formyl-4-methylcyclohex-3-en-1-yl)propanoate;methyl 3-[1-(hydroxymethyl)-4-methylcyclohexyl]propanoate;9-methyl-3-methylidene-2-oxaspiro[5.5]undecane;molecular hydrogen has a molecular weight of 805.19 g/mol, XLogP of 10.68, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(hydroxymethyl)-4-methylcyclohexyl]butan-2-one;methyl 3-(1-formyl-4-methylcyclohex-3-en-1-yl)propanoate;methyl 3-[1-(hydroxymethyl)-4-methylcyclohexyl]propanoate;9-methyl-3-methylidene-2-oxaspiro[5.5]undecane;molecular hydrogen is sourced from PubChem (CID 159879327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).