methane;bis(1-methyl-3-propan-2-ylcyclohexan-1-ol);3-propan-2-ylcyclohexan-1-ol;4-propan-2-ylcyclohexan-1-one;7-propan-2-yl-1-oxaspiro[3.5]nonane

C53H110O5 — CID 160603699

IUPACmethane;bis(1-methyl-3-propan-2-ylcyclohexan-1-ol);3-propan-2-ylcyclohexan-1-ol;4-propan-2-ylcyclohexan-1-one;7-propan-2-yl-1-oxaspiro[3.5]nonane
SMILESC.C.C.C.CC(C)C1CCC(=O)CC1.CC(C)C1CCC2(CCO2)CC1.CC(C)C1CCCC(C)(O)C1.CC(C)C1CCCC(C)(O)C1.CC(C)C1CCCC(O)C1
InChIInChI=1S/C11H20O.2C10H20O.C9H16O.C9H18O.4CH4/c1-9(2)10-3-5-11(6-4-10)7-8-12-11;2*1-8(2)9-5-4-6-10(3,11)7-9;1-7(2)8-3-5-9(10)6-4-8;1-7(2)8-4-3-5-9(10)6-8;;;;/h9-10H,3-8H2,1-2H3;2*8-9,11H,4-7H2,1-3H3;7-8H,3-6H2,1-2H3;7-10H,3-6H2,1-2H3;4*1H4
InChIKeyREPJAVNRRTXMGY-UHFFFAOYSA-N
MW827.46 g/mol
LogP15.30
Rot. Bonds5

About methane;bis(1-methyl-3-propan-2-ylcyclohexan-1-ol);3-propan-2-ylcyclohexan-1-ol;4-propan-2-ylcyclohexan-1-one;7-propan-2-yl-1-oxaspiro[3.5]nonane

methane;bis(1-methyl-3-propan-2-ylcyclohexan-1-ol);3-propan-2-ylcyclohexan-1-ol;4-propan-2-ylcyclohexan-1-one;7-propan-2-yl-1-oxaspiro[3.5]nonane (PubChem CID 160603699) has the molecular formula C53H110O5 and a molecular weight of 827.46 g/mol. Its IUPAC name is methane;bis(1-methyl-3-propan-2-ylcyclohexan-1-ol);3-propan-2-ylcyclohexan-1-ol;4-propan-2-ylcyclohexan-1-one;7-propan-2-yl-1-oxaspiro[3.5]nonane.

Molecular Properties

Compound Namemethane;bis(1-methyl-3-propan-2-ylcyclohexan-1-ol);3-propan-2-ylcyclohexan-1-ol;4-propan-2-ylcyclohexan-1-one;7-propan-2-yl-1-oxaspiro[3.5]nonane
PubChem CID160603699
Molecular FormulaC53H110O5
Molecular Weight827.46 g/mol
Exact Mass826.84
IUPAC Namemethane;bis(1-methyl-3-propan-2-ylcyclohexan-1-ol);3-propan-2-ylcyclohexan-1-ol;4-propan-2-ylcyclohexan-1-one;7-propan-2-yl-1-oxaspiro[3.5]nonane
SMILESC.C.C.C.CC(C)C1CCC(=O)CC1.CC(C)C1CCC2(CCO2)CC1.CC(C)C1CCCC(C)(O)C1.CC(C)C1CCCC(C)(O)C1.CC(C)C1CCCC(O)C1
InChIInChI=1S/C11H20O.2C10H20O.C9H16O.C9H18O.4CH4/c1-9(2)10-3-5-11(6-4-10)7-8-12-11;2*1-8(2)9-5-4-6-10(3,11)7-9;1-7(2)8-3-5-9(10)6-4-8;1-7(2)8-4-3-5-9(10)6-8;;;;/h9-10H,3-8H2,1-2H3;2*8-9,11H,4-7H2,1-3H3;7-8H,3-6H2,1-2H3;7-10H,3-6H2,1-2H3;4*1H4
InChIKeyREPJAVNRRTXMGY-UHFFFAOYSA-N
XLogP15.30
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.46
LogP ≤ 515.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methane;bis(1-methyl-3-propan-2-ylcyclohexan-1-ol);3-propan-2-ylcyclohexan-1-ol;4-propan-2-ylcyclohexan-1-one;7-propan-2-yl-1-oxaspiro[3.5]nonane?
The IUPAC name of methane;bis(1-methyl-3-propan-2-ylcyclohexan-1-ol);3-propan-2-ylcyclohexan-1-ol;4-propan-2-ylcyclohexan-1-one;7-propan-2-yl-1-oxaspiro[3.5]nonane (CID 160603699) is methane;bis(1-methyl-3-propan-2-ylcyclohexan-1-ol);3-propan-2-ylcyclohexan-1-ol;4-propan-2-ylcyclohexan-1-one;7-propan-2-yl-1-oxaspiro[3.5]nonane.
What is the SMILES notation for methane;bis(1-methyl-3-propan-2-ylcyclohexan-1-ol);3-propan-2-ylcyclohexan-1-ol;4-propan-2-ylcyclohexan-1-one;7-propan-2-yl-1-oxaspiro[3.5]nonane?
The canonical SMILES for methane;bis(1-methyl-3-propan-2-ylcyclohexan-1-ol);3-propan-2-ylcyclohexan-1-ol;4-propan-2-ylcyclohexan-1-one;7-propan-2-yl-1-oxaspiro[3.5]nonane is C.C.C.C.CC(C)C1CCC(=O)CC1.CC(C)C1CCC2(CCO2)CC1.CC(C)C1CCCC(C)(O)C1.CC(C)C1CCCC(C)(O)C1.CC(C)C1CCCC(O)C1.
What is the InChIKey of methane;bis(1-methyl-3-propan-2-ylcyclohexan-1-ol);3-propan-2-ylcyclohexan-1-ol;4-propan-2-ylcyclohexan-1-one;7-propan-2-yl-1-oxaspiro[3.5]nonane?
The InChIKey is REPJAVNRRTXMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O.2C10H20O.C9H16O.C9H18O.4CH4/c1-9(2)10-3-5-11(6-4-10)7-8-12-11;2*1-8(2)9-5-4-6-10(3,11)7-9;1-7(2)8-3-5-9(10)6-4-8;1-7(2)8-4-3-5-9(10)6-8;;;;/h9-10H,3-8H2,1-2H3;2*8-9,11H,4-7H2,1-3H3;7-8H,3-6H2,1-2H3;7-10H,3-6H2,1-2H3;4*1H4.
What are the key properties of methane;bis(1-methyl-3-propan-2-ylcyclohexan-1-ol);3-propan-2-ylcyclohexan-1-ol;4-propan-2-ylcyclohexan-1-one;7-propan-2-yl-1-oxaspiro[3.5]nonane?
methane;bis(1-methyl-3-propan-2-ylcyclohexan-1-ol);3-propan-2-ylcyclohexan-1-ol;4-propan-2-ylcyclohexan-1-one;7-propan-2-yl-1-oxaspiro[3.5]nonane has a molecular weight of 827.46 g/mol, XLogP of 15.30, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methane;bis(1-methyl-3-propan-2-ylcyclohexan-1-ol);3-propan-2-ylcyclohexan-1-ol;4-propan-2-ylcyclohexan-1-one;7-propan-2-yl-1-oxaspiro[3.5]nonane is sourced from PubChem (CID 160603699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).