3-but-3-enyl-5-[2-(1,3-dioxan-2-yl)ethyl]-2,4,4-trimethylcyclohex-2-en-1-one

C19H30O3 — CID 11023181

IUPAC3-but-3-enyl-5-[2-(1,3-dioxan-2-yl)ethyl]-2,4,4-trimethylcyclohex-2-en-1-one
SMILESC=CCCC1=C(C)C(=O)CC(CCC2OCCCO2)C1(C)C
InChIInChI=1S/C19H30O3/c1-5-6-8-16-14(2)17(20)13-15(19(16,3)4)9-10-18-21-11-7-12-22-18/h5,15,18H,1,6-13H2,2-4H3
InChIKeyRLVAWSLFKFWZNY-UHFFFAOYSA-N
MW306.45 g/mol
LogP4.43
Rot. Bonds6

About 3-but-3-enyl-5-[2-(1,3-dioxan-2-yl)ethyl]-2,4,4-trimethylcyclohex-2-en-1-one

3-but-3-enyl-5-[2-(1,3-dioxan-2-yl)ethyl]-2,4,4-trimethylcyclohex-2-en-1-one (PubChem CID 11023181) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is 3-but-3-enyl-5-[2-(1,3-dioxan-2-yl)ethyl]-2,4,4-trimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-but-3-enyl-5-[2-(1,3-dioxan-2-yl)ethyl]-2,4,4-trimethylcyclohex-2-en-1-one
PubChem CID11023181
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Name3-but-3-enyl-5-[2-(1,3-dioxan-2-yl)ethyl]-2,4,4-trimethylcyclohex-2-en-1-one
SMILESC=CCCC1=C(C)C(=O)CC(CCC2OCCCO2)C1(C)C
InChIInChI=1S/C19H30O3/c1-5-6-8-16-14(2)17(20)13-15(19(16,3)4)9-10-18-21-11-7-12-22-18/h5,15,18H,1,6-13H2,2-4H3
InChIKeyRLVAWSLFKFWZNY-UHFFFAOYSA-N
XLogP4.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-but-3-enyl-5-[2-(1,3-dioxan-2-yl)ethyl]-2,4,4-trimethylcyclohex-2-en-1-one with MolForge

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Related Compounds

(1S,5R)-1-(ethoxymethyl)-4-propan-2-ylspiro[4.5]deca-3,9-dien-8-one
CID 127041223
(5R,6S)-5-methyl-6-[2-(2,5,5-trimethyl-1,3-dioxan-2-yl)ethyl]cyclohexene-1-carbaldehyde
CID 13918385
(5S)-3-[2-(1,3-dioxan-2-yl)ethyl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 24776730
(3'S,3'aR,7'aR)-1',2,2,3',3'a,5'-hexamethylspiro[1,3-dioxane-5,7'-3,7a-dihydroindene]-4'-one
CID 102579492
4-[1,3]Dioxan-2-yl-3,4-dimethylcyclohex-2-enone
CID 560108
(5R,6R)-6-(3,3-diethoxypropyl)-2,6-dimethyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 11066324
5-Methyl-6-[2-(2,5,5-trimethyl-1,3-dioxan-2-yl)ethyl]cyclohexene-1-carbaldehyde
CID 13918384
(4aR,7R,8S,8aR)-8-(2,2-dimethoxyethyl)-4,4a,7,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
CID 46184393
(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
2,4,4-Trimethyl-3-[15-(oxan-2-yloxy)pentadecyl]cyclohex-2-en-1-one
CID 101890020
4-Tert-butyl-6-[2-(oxan-2-yloxy)ethyl]cyclohex-2-en-1-one
CID 121367164

Frequently Asked Questions

What is the IUPAC name of 3-but-3-enyl-5-[2-(1,3-dioxan-2-yl)ethyl]-2,4,4-trimethylcyclohex-2-en-1-one?
The IUPAC name of 3-but-3-enyl-5-[2-(1,3-dioxan-2-yl)ethyl]-2,4,4-trimethylcyclohex-2-en-1-one (CID 11023181) is 3-but-3-enyl-5-[2-(1,3-dioxan-2-yl)ethyl]-2,4,4-trimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-but-3-enyl-5-[2-(1,3-dioxan-2-yl)ethyl]-2,4,4-trimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-but-3-enyl-5-[2-(1,3-dioxan-2-yl)ethyl]-2,4,4-trimethylcyclohex-2-en-1-one is C=CCCC1=C(C)C(=O)CC(CCC2OCCCO2)C1(C)C.
What is the InChIKey of 3-but-3-enyl-5-[2-(1,3-dioxan-2-yl)ethyl]-2,4,4-trimethylcyclohex-2-en-1-one?
The InChIKey is RLVAWSLFKFWZNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O3/c1-5-6-8-16-14(2)17(20)13-15(19(16,3)4)9-10-18-21-11-7-12-22-18/h5,15,18H,1,6-13H2,2-4H3.
What are the key properties of 3-but-3-enyl-5-[2-(1,3-dioxan-2-yl)ethyl]-2,4,4-trimethylcyclohex-2-en-1-one?
3-but-3-enyl-5-[2-(1,3-dioxan-2-yl)ethyl]-2,4,4-trimethylcyclohex-2-en-1-one has a molecular weight of 306.45 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-enyl-5-[2-(1,3-dioxan-2-yl)ethyl]-2,4,4-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 11023181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).