5-dodecan-2-yl-2,2-dimethyl-5-prop-2-enyl-1,3-dioxane

C21H40O2 — CID 69287627

IUPAC5-dodecan-2-yl-2,2-dimethyl-5-prop-2-enyl-1,3-dioxane
SMILESC=CCC1(C(C)CCCCCCCCCC)COC(C)(C)OC1
InChIInChI=1S/C21H40O2/c1-6-8-9-10-11-12-13-14-15-19(3)21(16-7-2)17-22-20(4,5)23-18-21/h7,19H,2,6,8-18H2,1,3-5H3
InChIKeyHLQUCIPBSREZRN-UHFFFAOYSA-N
MW324.55 g/mol
LogP6.50
Rot. Bonds12

About 5-dodecan-2-yl-2,2-dimethyl-5-prop-2-enyl-1,3-dioxane

5-dodecan-2-yl-2,2-dimethyl-5-prop-2-enyl-1,3-dioxane (PubChem CID 69287627) has the molecular formula C21H40O2 and a molecular weight of 324.55 g/mol. Its IUPAC name is 5-dodecan-2-yl-2,2-dimethyl-5-prop-2-enyl-1,3-dioxane.

Molecular Properties

Compound Name5-dodecan-2-yl-2,2-dimethyl-5-prop-2-enyl-1,3-dioxane
PubChem CID69287627
Molecular FormulaC21H40O2
Molecular Weight324.55 g/mol
Exact Mass324.30
IUPAC Name5-dodecan-2-yl-2,2-dimethyl-5-prop-2-enyl-1,3-dioxane
SMILESC=CCC1(C(C)CCCCCCCCCC)COC(C)(C)OC1
InChIInChI=1S/C21H40O2/c1-6-8-9-10-11-12-13-14-15-19(3)21(16-7-2)17-22-20(4,5)23-18-21/h7,19H,2,6,8-18H2,1,3-5H3
InChIKeyHLQUCIPBSREZRN-UHFFFAOYSA-N
XLogP6.50
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.55
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4R,5S)-2,2,5-trimethyl-4-pent-4-enyl-1,3-dioxane
CID 11435563
2-[(5R)-5-ethenylnonyl]-1,3-dioxane
CID 132602699
5-Butyl-2-(dec-9-en-1-yl)-5-ethyl-1,3-dioxane
CID 228922
2-Dec-9-enyl-5-ethyl-4-propyl-1,3-dioxane
CID 230162
2-(Dec-9-en-1-yl)-5,5-dimethyl-4-(propan-2-yl)-1,3-dioxane
CID 230164
3-Allyl-7-isopropyl-10-methyl-1,5-dioxaspiro[5.5]undecane
CID 557370
6-(3,3-Diethoxybutyl)-1,5,5-trimethylcyclohexene
CID 19780774
5-Butan-2-yl-2-(3,5-dimethylcyclohex-3-en-1-yl)-2,5-dimethyl-1,3-dioxane
CID 19803356
5-Butan-2-yl-2-(2,4-dimethylcyclohex-3-en-1-yl)-2,5-dimethyl-1,3-dioxane
CID 19803362
2-(2,4-Dimethylcyclohex-3-en-1-yl)-2,5-dimethyl-5-propyl-1,3-dioxane
CID 19803380
5,5-Dimethyl-2-propyl-2-undec-10-enyl-1,3-dioxane
CID 54285850
(4R,6S)-4-[(2S)-but-3-en-2-yl]-6-cyclohexyl-2,2-dimethyl-1,3-dioxane
CID 57681731

Frequently Asked Questions

What is the IUPAC name of 5-dodecan-2-yl-2,2-dimethyl-5-prop-2-enyl-1,3-dioxane?
The IUPAC name of 5-dodecan-2-yl-2,2-dimethyl-5-prop-2-enyl-1,3-dioxane (CID 69287627) is 5-dodecan-2-yl-2,2-dimethyl-5-prop-2-enyl-1,3-dioxane.
What is the SMILES notation for 5-dodecan-2-yl-2,2-dimethyl-5-prop-2-enyl-1,3-dioxane?
The canonical SMILES for 5-dodecan-2-yl-2,2-dimethyl-5-prop-2-enyl-1,3-dioxane is C=CCC1(C(C)CCCCCCCCCC)COC(C)(C)OC1.
What is the InChIKey of 5-dodecan-2-yl-2,2-dimethyl-5-prop-2-enyl-1,3-dioxane?
The InChIKey is HLQUCIPBSREZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O2/c1-6-8-9-10-11-12-13-14-15-19(3)21(16-7-2)17-22-20(4,5)23-18-21/h7,19H,2,6,8-18H2,1,3-5H3.
What are the key properties of 5-dodecan-2-yl-2,2-dimethyl-5-prop-2-enyl-1,3-dioxane?
5-dodecan-2-yl-2,2-dimethyl-5-prop-2-enyl-1,3-dioxane has a molecular weight of 324.55 g/mol, XLogP of 6.50, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-dodecan-2-yl-2,2-dimethyl-5-prop-2-enyl-1,3-dioxane is sourced from PubChem (CID 69287627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).