trans-(2R,5R)-5-[2-(1,3-dioxan-2-yl)ethyl]-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one

C16H26O3 — CID 138532027

IUPACtrans-(2R,5R)-5-[2-(1,3-dioxan-2-yl)ethyl]-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one
SMILESC=C(C)[C@@]1(CCC2OCCCO2)CC[C@@H](C)C(=O)C1
InChIInChI=1S/C16H26O3/c1-12(2)16(7-5-13(3)14(17)11-16)8-6-15-18-9-4-10-19-15/h13,15H,1,4-11H2,2-3H3/t13-,16-/m1/s1
InChIKeyULIWOXPHAMMPKA-CZUORRHYSA-N
MW266.38 g/mol
LogP3.48
Rot. Bonds4

About trans-(2R,5R)-5-[2-(1,3-dioxan-2-yl)ethyl]-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one

trans-(2R,5R)-5-[2-(1,3-dioxan-2-yl)ethyl]-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one (PubChem CID 138532027) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is trans-(2R,5R)-5-[2-(1,3-dioxan-2-yl)ethyl]-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one.

Molecular Properties

Compound Nametrans-(2R,5R)-5-[2-(1,3-dioxan-2-yl)ethyl]-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one
PubChem CID138532027
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Nametrans-(2R,5R)-5-[2-(1,3-dioxan-2-yl)ethyl]-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one
SMILESC=C(C)[C@@]1(CCC2OCCCO2)CC[C@@H](C)C(=O)C1
InChIInChI=1S/C16H26O3/c1-12(2)16(7-5-13(3)14(17)11-16)8-6-15-18-9-4-10-19-15/h13,15H,1,4-11H2,2-3H3/t13-,16-/m1/s1
InChIKeyULIWOXPHAMMPKA-CZUORRHYSA-N
XLogP3.48
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(2R,5R)-5-[2-(1,3-dioxan-2-yl)ethyl]-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one?
The IUPAC name of trans-(2R,5R)-5-[2-(1,3-dioxan-2-yl)ethyl]-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one (CID 138532027) is trans-(2R,5R)-5-[2-(1,3-dioxan-2-yl)ethyl]-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one.
What is the SMILES notation for trans-(2R,5R)-5-[2-(1,3-dioxan-2-yl)ethyl]-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one?
The canonical SMILES for trans-(2R,5R)-5-[2-(1,3-dioxan-2-yl)ethyl]-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one is C=C(C)[C@@]1(CCC2OCCCO2)CC[C@@H](C)C(=O)C1.
What is the InChIKey of trans-(2R,5R)-5-[2-(1,3-dioxan-2-yl)ethyl]-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one?
The InChIKey is ULIWOXPHAMMPKA-CZUORRHYSA-N. The full InChI is InChI=1S/C16H26O3/c1-12(2)16(7-5-13(3)14(17)11-16)8-6-15-18-9-4-10-19-15/h13,15H,1,4-11H2,2-3H3/t13-,16-/m1/s1.
What are the key properties of trans-(2R,5R)-5-[2-(1,3-dioxan-2-yl)ethyl]-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one?
trans-(2R,5R)-5-[2-(1,3-dioxan-2-yl)ethyl]-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one has a molecular weight of 266.38 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2R,5R)-5-[2-(1,3-dioxan-2-yl)ethyl]-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one is sourced from PubChem (CID 138532027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).