5-methyl-2-prop-1-en-2-ylcyclohexan-1-ol;trans-(2S,5R)-5-methyl-2-propan-2-ylcyclohexan-1-one

C20H36O2 — CID 159610105

IUPAC5-methyl-2-prop-1-en-2-ylcyclohexan-1-ol;trans-(2S,5R)-5-methyl-2-propan-2-ylcyclohexan-1-one
SMILESC=C(C)C1CCC(C)CC1O.CC(C)[C@@H]1CC[C@@H](C)CC1=O
InChIInChI=1S/2C10H18O/c2*1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3;8-11H,1,4-6H2,2-3H3/t8-,9+;/m1./s1
InChIKeyMMOVFQAECDNANX-RJUBDTSPSA-N
MW308.51 g/mol
LogP5.01
Rot. Bonds2

About 5-methyl-2-prop-1-en-2-ylcyclohexan-1-ol;trans-(2S,5R)-5-methyl-2-propan-2-ylcyclohexan-1-one

5-methyl-2-prop-1-en-2-ylcyclohexan-1-ol;trans-(2S,5R)-5-methyl-2-propan-2-ylcyclohexan-1-one (PubChem CID 159610105) has the molecular formula C20H36O2 and a molecular weight of 308.51 g/mol. Its IUPAC name is 5-methyl-2-prop-1-en-2-ylcyclohexan-1-ol;trans-(2S,5R)-5-methyl-2-propan-2-ylcyclohexan-1-one.

Molecular Properties

Compound Name5-methyl-2-prop-1-en-2-ylcyclohexan-1-ol;trans-(2S,5R)-5-methyl-2-propan-2-ylcyclohexan-1-one
PubChem CID159610105
Molecular FormulaC20H36O2
Molecular Weight308.51 g/mol
Exact Mass308.27
IUPAC Name5-methyl-2-prop-1-en-2-ylcyclohexan-1-ol;trans-(2S,5R)-5-methyl-2-propan-2-ylcyclohexan-1-one
SMILESC=C(C)C1CCC(C)CC1O.CC(C)[C@@H]1CC[C@@H](C)CC1=O
InChIInChI=1S/2C10H18O/c2*1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3;8-11H,1,4-6H2,2-3H3/t8-,9+;/m1./s1
InChIKeyMMOVFQAECDNANX-RJUBDTSPSA-N
XLogP5.01
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.51
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-prop-1-en-2-ylcyclohexan-1-ol;trans-(2S,5R)-5-methyl-2-propan-2-ylcyclohexan-1-one?
The IUPAC name of 5-methyl-2-prop-1-en-2-ylcyclohexan-1-ol;trans-(2S,5R)-5-methyl-2-propan-2-ylcyclohexan-1-one (CID 159610105) is 5-methyl-2-prop-1-en-2-ylcyclohexan-1-ol;trans-(2S,5R)-5-methyl-2-propan-2-ylcyclohexan-1-one.
What is the SMILES notation for 5-methyl-2-prop-1-en-2-ylcyclohexan-1-ol;trans-(2S,5R)-5-methyl-2-propan-2-ylcyclohexan-1-one?
The canonical SMILES for 5-methyl-2-prop-1-en-2-ylcyclohexan-1-ol;trans-(2S,5R)-5-methyl-2-propan-2-ylcyclohexan-1-one is C=C(C)C1CCC(C)CC1O.CC(C)[C@@H]1CC[C@@H](C)CC1=O.
What is the InChIKey of 5-methyl-2-prop-1-en-2-ylcyclohexan-1-ol;trans-(2S,5R)-5-methyl-2-propan-2-ylcyclohexan-1-one?
The InChIKey is MMOVFQAECDNANX-RJUBDTSPSA-N. The full InChI is InChI=1S/2C10H18O/c2*1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3;8-11H,1,4-6H2,2-3H3/t8-,9+;/m1./s1.
What are the key properties of 5-methyl-2-prop-1-en-2-ylcyclohexan-1-ol;trans-(2S,5R)-5-methyl-2-propan-2-ylcyclohexan-1-one?
5-methyl-2-prop-1-en-2-ylcyclohexan-1-ol;trans-(2S,5R)-5-methyl-2-propan-2-ylcyclohexan-1-one has a molecular weight of 308.51 g/mol, XLogP of 5.01, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-prop-1-en-2-ylcyclohexan-1-ol;trans-(2S,5R)-5-methyl-2-propan-2-ylcyclohexan-1-one is sourced from PubChem (CID 159610105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).