trans-(3R,5R)-2,3-dimethyl-2-(oxolan-2-yl)-5-prop-1-en-2-ylcyclohexan-1-one

C15H24O2 — CID 102122538

IUPACtrans-(3R,5R)-2,3-dimethyl-2-(oxolan-2-yl)-5-prop-1-en-2-ylcyclohexan-1-one
SMILESC=C(C)[C@H]1CC(=O)C(C)(C2CCCO2)[C@H](C)C1
InChIInChI=1S/C15H24O2/c1-10(2)12-8-11(3)15(4,13(16)9-12)14-6-5-7-17-14/h11-12,14H,1,5-9H2,2-4H3/t11-,12-,14?,15?/m1/s1
InChIKeyUYPYDSSCCIWTSZ-HGWMRPEMSA-N
MW236.35 g/mol
LogP3.36
Rot. Bonds2

About trans-(3R,5R)-2,3-dimethyl-2-(oxolan-2-yl)-5-prop-1-en-2-ylcyclohexan-1-one

trans-(3R,5R)-2,3-dimethyl-2-(oxolan-2-yl)-5-prop-1-en-2-ylcyclohexan-1-one (PubChem CID 102122538) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is trans-(3R,5R)-2,3-dimethyl-2-(oxolan-2-yl)-5-prop-1-en-2-ylcyclohexan-1-one.

Molecular Properties

Compound Nametrans-(3R,5R)-2,3-dimethyl-2-(oxolan-2-yl)-5-prop-1-en-2-ylcyclohexan-1-one
PubChem CID102122538
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Nametrans-(3R,5R)-2,3-dimethyl-2-(oxolan-2-yl)-5-prop-1-en-2-ylcyclohexan-1-one
SMILESC=C(C)[C@H]1CC(=O)C(C)(C2CCCO2)[C@H](C)C1
InChIInChI=1S/C15H24O2/c1-10(2)12-8-11(3)15(4,13(16)9-12)14-6-5-7-17-14/h11-12,14H,1,5-9H2,2-4H3/t11-,12-,14?,15?/m1/s1
InChIKeyUYPYDSSCCIWTSZ-HGWMRPEMSA-N
XLogP3.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.36
H-Bond Donors ≤ 50
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 trans-(3R,5R)-2,3-dimethyl-2-(oxolan-2-yl)-5-prop-1-en-2-ylcyclohexan-1-one?
The IUPAC name of trans-(3R,5R)-2,3-dimethyl-2-(oxolan-2-yl)-5-prop-1-en-2-ylcyclohexan-1-one (CID 102122538) is trans-(3R,5R)-2,3-dimethyl-2-(oxolan-2-yl)-5-prop-1-en-2-ylcyclohexan-1-one.
What is the SMILES notation for trans-(3R,5R)-2,3-dimethyl-2-(oxolan-2-yl)-5-prop-1-en-2-ylcyclohexan-1-one?
The canonical SMILES for trans-(3R,5R)-2,3-dimethyl-2-(oxolan-2-yl)-5-prop-1-en-2-ylcyclohexan-1-one is C=C(C)[C@H]1CC(=O)C(C)(C2CCCO2)[C@H](C)C1.
What is the InChIKey of trans-(3R,5R)-2,3-dimethyl-2-(oxolan-2-yl)-5-prop-1-en-2-ylcyclohexan-1-one?
The InChIKey is UYPYDSSCCIWTSZ-HGWMRPEMSA-N. The full InChI is InChI=1S/C15H24O2/c1-10(2)12-8-11(3)15(4,13(16)9-12)14-6-5-7-17-14/h11-12,14H,1,5-9H2,2-4H3/t11-,12-,14?,15?/m1/s1.
What are the key properties of trans-(3R,5R)-2,3-dimethyl-2-(oxolan-2-yl)-5-prop-1-en-2-ylcyclohexan-1-one?
trans-(3R,5R)-2,3-dimethyl-2-(oxolan-2-yl)-5-prop-1-en-2-ylcyclohexan-1-one has a molecular weight of 236.35 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3R,5R)-2,3-dimethyl-2-(oxolan-2-yl)-5-prop-1-en-2-ylcyclohexan-1-one is sourced from PubChem (CID 102122538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).