ethane;trans-(3S,6R)-2-hydroxy-6-methyl-3-prop-1-en-2-ylcyclohexan-1-one

C12H22O2 — CID 145378002

IUPACethane;trans-(3S,6R)-2-hydroxy-6-methyl-3-prop-1-en-2-ylcyclohexan-1-one
SMILESC=C(C)[C@@H]1CC[C@@H](C)C(=O)C1O.CC
InChIInChI=1S/C10H16O2.C2H6/c1-6(2)8-5-4-7(3)9(11)10(8)12;1-2/h7-8,10,12H,1,4-5H2,2-3H3;1-2H3/t7-,8+,10?;/m1./s1
InChIKeyNOVKFAYNPBWMNX-VSEBBIQCSA-N
MW198.31 g/mol
LogP2.56
Rot. Bonds1

About ethane;trans-(3S,6R)-2-hydroxy-6-methyl-3-prop-1-en-2-ylcyclohexan-1-one

ethane;trans-(3S,6R)-2-hydroxy-6-methyl-3-prop-1-en-2-ylcyclohexan-1-one (PubChem CID 145378002) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is ethane;trans-(3S,6R)-2-hydroxy-6-methyl-3-prop-1-en-2-ylcyclohexan-1-one.

Molecular Properties

Compound Nameethane;trans-(3S,6R)-2-hydroxy-6-methyl-3-prop-1-en-2-ylcyclohexan-1-one
PubChem CID145378002
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Nameethane;trans-(3S,6R)-2-hydroxy-6-methyl-3-prop-1-en-2-ylcyclohexan-1-one
SMILESC=C(C)[C@@H]1CC[C@@H](C)C(=O)C1O.CC
InChIInChI=1S/C10H16O2.C2H6/c1-6(2)8-5-4-7(3)9(11)10(8)12;1-2/h7-8,10,12H,1,4-5H2,2-3H3;1-2H3/t7-,8+,10?;/m1./s1
InChIKeyNOVKFAYNPBWMNX-VSEBBIQCSA-N
XLogP2.56
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.56
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 ethane;trans-(3S,6R)-2-hydroxy-6-methyl-3-prop-1-en-2-ylcyclohexan-1-one?
The IUPAC name of ethane;trans-(3S,6R)-2-hydroxy-6-methyl-3-prop-1-en-2-ylcyclohexan-1-one (CID 145378002) is ethane;trans-(3S,6R)-2-hydroxy-6-methyl-3-prop-1-en-2-ylcyclohexan-1-one.
What is the SMILES notation for ethane;trans-(3S,6R)-2-hydroxy-6-methyl-3-prop-1-en-2-ylcyclohexan-1-one?
The canonical SMILES for ethane;trans-(3S,6R)-2-hydroxy-6-methyl-3-prop-1-en-2-ylcyclohexan-1-one is C=C(C)[C@@H]1CC[C@@H](C)C(=O)C1O.CC.
What is the InChIKey of ethane;trans-(3S,6R)-2-hydroxy-6-methyl-3-prop-1-en-2-ylcyclohexan-1-one?
The InChIKey is NOVKFAYNPBWMNX-VSEBBIQCSA-N. The full InChI is InChI=1S/C10H16O2.C2H6/c1-6(2)8-5-4-7(3)9(11)10(8)12;1-2/h7-8,10,12H,1,4-5H2,2-3H3;1-2H3/t7-,8+,10?;/m1./s1.
What are the key properties of ethane;trans-(3S,6R)-2-hydroxy-6-methyl-3-prop-1-en-2-ylcyclohexan-1-one?
ethane;trans-(3S,6R)-2-hydroxy-6-methyl-3-prop-1-en-2-ylcyclohexan-1-one has a molecular weight of 198.31 g/mol, XLogP of 2.56, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;trans-(3S,6R)-2-hydroxy-6-methyl-3-prop-1-en-2-ylcyclohexan-1-one is sourced from PubChem (CID 145378002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).