3,9-dimethoxy-6-methyl-1-(prop-2-enoxymethyl)cyclododecane

C19H36O3 — CID 20676915

IUPAC3,9-dimethoxy-6-methyl-1-(prop-2-enoxymethyl)cyclododecane
SMILESC=CCOCC1CCCC(OC)CCC(C)CCC(OC)C1
InChIInChI=1S/C19H36O3/c1-5-13-22-15-17-7-6-8-18(20-3)11-9-16(2)10-12-19(14-17)21-4/h5,16-19H,1,6-15H2,2-4H3
InChIKeyYTNCMWKFSUSJEJ-UHFFFAOYSA-N
MW312.49 g/mol
LogP4.61
Rot. Bonds6

About 3,9-dimethoxy-6-methyl-1-(prop-2-enoxymethyl)cyclododecane

3,9-dimethoxy-6-methyl-1-(prop-2-enoxymethyl)cyclododecane (PubChem CID 20676915) has the molecular formula C19H36O3 and a molecular weight of 312.49 g/mol. Its IUPAC name is 3,9-dimethoxy-6-methyl-1-(prop-2-enoxymethyl)cyclododecane.

Molecular Properties

Compound Name3,9-dimethoxy-6-methyl-1-(prop-2-enoxymethyl)cyclododecane
PubChem CID20676915
Molecular FormulaC19H36O3
Molecular Weight312.49 g/mol
Exact Mass312.27
IUPAC Name3,9-dimethoxy-6-methyl-1-(prop-2-enoxymethyl)cyclododecane
SMILESC=CCOCC1CCCC(OC)CCC(C)CCC(OC)C1
InChIInChI=1S/C19H36O3/c1-5-13-22-15-17-7-6-8-18(20-3)11-9-16(2)10-12-19(14-17)21-4/h5,16-19H,1,6-15H2,2-4H3
InChIKeyYTNCMWKFSUSJEJ-UHFFFAOYSA-N
XLogP4.61
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.49
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,9-dimethoxy-6-methyl-1-(prop-2-enoxymethyl)cyclododecane?
The IUPAC name of 3,9-dimethoxy-6-methyl-1-(prop-2-enoxymethyl)cyclododecane (CID 20676915) is 3,9-dimethoxy-6-methyl-1-(prop-2-enoxymethyl)cyclododecane.
What is the SMILES notation for 3,9-dimethoxy-6-methyl-1-(prop-2-enoxymethyl)cyclododecane?
The canonical SMILES for 3,9-dimethoxy-6-methyl-1-(prop-2-enoxymethyl)cyclododecane is C=CCOCC1CCCC(OC)CCC(C)CCC(OC)C1.
What is the InChIKey of 3,9-dimethoxy-6-methyl-1-(prop-2-enoxymethyl)cyclododecane?
The InChIKey is YTNCMWKFSUSJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O3/c1-5-13-22-15-17-7-6-8-18(20-3)11-9-16(2)10-12-19(14-17)21-4/h5,16-19H,1,6-15H2,2-4H3.
What are the key properties of 3,9-dimethoxy-6-methyl-1-(prop-2-enoxymethyl)cyclododecane?
3,9-dimethoxy-6-methyl-1-(prop-2-enoxymethyl)cyclododecane has a molecular weight of 312.49 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-dimethoxy-6-methyl-1-(prop-2-enoxymethyl)cyclododecane is sourced from PubChem (CID 20676915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).