(5S)-3-[2-(1,3-dioxan-2-yl)ethyl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one

C16H24O3 — CID 24776730

IUPAC(5S)-3-[2-(1,3-dioxan-2-yl)ethyl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
SMILESC=C(C)[C@@H]1CC(=O)C(C)=C(CCC2OCCCO2)C1
InChIInChI=1S/C16H24O3/c1-11(2)14-9-13(12(3)15(17)10-14)5-6-16-18-7-4-8-19-16/h14,16H,1,4-10H2,2-3H3/t14-/m0/s1
InChIKeyADVDCHFQVAFNEB-AWEZNQCLSA-N
MW264.36 g/mol
LogP3.40
Rot. Bonds4

About (5S)-3-[2-(1,3-dioxan-2-yl)ethyl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one

(5S)-3-[2-(1,3-dioxan-2-yl)ethyl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one (PubChem CID 24776730) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is (5S)-3-[2-(1,3-dioxan-2-yl)ethyl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(5S)-3-[2-(1,3-dioxan-2-yl)ethyl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
PubChem CID24776730
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Name(5S)-3-[2-(1,3-dioxan-2-yl)ethyl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
SMILESC=C(C)[C@@H]1CC(=O)C(C)=C(CCC2OCCCO2)C1
InChIInChI=1S/C16H24O3/c1-11(2)14-9-13(12(3)15(17)10-14)5-6-16-18-7-4-8-19-16/h14,16H,1,4-10H2,2-3H3/t14-/m0/s1
InChIKeyADVDCHFQVAFNEB-AWEZNQCLSA-N
XLogP3.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3,3-Dimethoxypropyl)-3-methyl-5-(2-methylpropyl)cyclohex-2-en-1-one
CID 153585769
3-[2-(1,3-Dioxan-2-yl)ethyl]-2-cyclohexen-1-one
CID 11310340
(5R,6S)-5-methyl-6-[2-(2,5,5-trimethyl-1,3-dioxan-2-yl)ethyl]cyclohexene-1-carbaldehyde
CID 13918385
4-[2-(Oxan-2-yloxy)ethyl]-6-prop-1-en-2-ylcyclohex-3-en-1-one
CID 134858471
3-[4-(1,3-Dioxan-2-yl)butyl]cyclopent-2-en-1-one
CID 134963564
3-[4-(Oxan-2-yloxy)pentyl]cyclohex-2-en-1-one
CID 10730486
3-[6-(Oxan-2-yloxy)hexyl]cyclohex-2-en-1-one
CID 10779149
5-Methyl-6-[2-(2,5,5-trimethyl-1,3-dioxan-2-yl)ethyl]cyclohexene-1-carbaldehyde
CID 13918384
1-(1,3-Dioxan-2-yl)-4,8-dimethylnon-7-en-1-one
CID 20293141
(Z,4S)-12-(2,5-dimethyl-1,3-dioxan-4-yl)-4,5,6,8,10,11-hexamethyltridec-7-en-2-one
CID 70930108
5-Methyl-6-[1-(2,5,5-trimethyl-1,3-dioxan-2-yl)ethyl]cyclohexene-1-carbaldehyde
CID 88464450
4-Butyl-2-ethoxy-2,3,4,6,7,8-hexahydrochromen-5-one
CID 90143507

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[2-(1,3-dioxan-2-yl)ethyl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one?
The IUPAC name of (5S)-3-[2-(1,3-dioxan-2-yl)ethyl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one (CID 24776730) is (5S)-3-[2-(1,3-dioxan-2-yl)ethyl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one.
What is the SMILES notation for (5S)-3-[2-(1,3-dioxan-2-yl)ethyl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one?
The canonical SMILES for (5S)-3-[2-(1,3-dioxan-2-yl)ethyl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one is C=C(C)[C@@H]1CC(=O)C(C)=C(CCC2OCCCO2)C1.
What is the InChIKey of (5S)-3-[2-(1,3-dioxan-2-yl)ethyl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one?
The InChIKey is ADVDCHFQVAFNEB-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H24O3/c1-11(2)14-9-13(12(3)15(17)10-14)5-6-16-18-7-4-8-19-16/h14,16H,1,4-10H2,2-3H3/t14-/m0/s1.
What are the key properties of (5S)-3-[2-(1,3-dioxan-2-yl)ethyl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one?
(5S)-3-[2-(1,3-dioxan-2-yl)ethyl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one has a molecular weight of 264.36 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[2-(1,3-dioxan-2-yl)ethyl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one is sourced from PubChem (CID 24776730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).