ethane;(6E)-2-methyl-5-methylidene-6-propylidene-2-(4,8,12-trimethyltridecyl)oxane

C28H54O — CID 171629171

IUPACethane;(6E)-2-methyl-5-methylidene-6-propylidene-2-(4,8,12-trimethyltridecyl)oxane
SMILESC=C1CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O/C1=C/CC.CC
InChIInChI=1S/C26H48O.C2H6/c1-8-12-25-24(6)18-20-26(7,27-25)19-11-17-23(5)16-10-15-22(4)14-9-13-21(2)3;1-2/h12,21-23H,6,8-11,13-20H2,1-5,7H3;1-2H3/b25-12+;
InChIKeyUCFNBGIJORNHGZ-CYUVEUGNSA-N
MW406.74 g/mol
LogP9.87
Rot. Bonds13

About ethane;(6E)-2-methyl-5-methylidene-6-propylidene-2-(4,8,12-trimethyltridecyl)oxane

ethane;(6E)-2-methyl-5-methylidene-6-propylidene-2-(4,8,12-trimethyltridecyl)oxane (PubChem CID 171629171) has the molecular formula C28H54O and a molecular weight of 406.74 g/mol. Its IUPAC name is ethane;(6E)-2-methyl-5-methylidene-6-propylidene-2-(4,8,12-trimethyltridecyl)oxane.

Molecular Properties

Compound Nameethane;(6E)-2-methyl-5-methylidene-6-propylidene-2-(4,8,12-trimethyltridecyl)oxane
PubChem CID171629171
Molecular FormulaC28H54O
Molecular Weight406.74 g/mol
Exact Mass406.42
IUPAC Nameethane;(6E)-2-methyl-5-methylidene-6-propylidene-2-(4,8,12-trimethyltridecyl)oxane
SMILESC=C1CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O/C1=C/CC.CC
InChIInChI=1S/C26H48O.C2H6/c1-8-12-25-24(6)18-20-26(7,27-25)19-11-17-23(5)16-10-15-22(4)14-9-13-21(2)3;1-2/h12,21-23H,6,8-11,13-20H2,1-5,7H3;1-2H3/b25-12+;
InChIKeyUCFNBGIJORNHGZ-CYUVEUGNSA-N
XLogP9.87
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.74
LogP ≤ 59.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of ethane;(6E)-2-methyl-5-methylidene-6-propylidene-2-(4,8,12-trimethyltridecyl)oxane?
The IUPAC name of ethane;(6E)-2-methyl-5-methylidene-6-propylidene-2-(4,8,12-trimethyltridecyl)oxane (CID 171629171) is ethane;(6E)-2-methyl-5-methylidene-6-propylidene-2-(4,8,12-trimethyltridecyl)oxane.
What is the SMILES notation for ethane;(6E)-2-methyl-5-methylidene-6-propylidene-2-(4,8,12-trimethyltridecyl)oxane?
The canonical SMILES for ethane;(6E)-2-methyl-5-methylidene-6-propylidene-2-(4,8,12-trimethyltridecyl)oxane is C=C1CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O/C1=C/CC.CC.
What is the InChIKey of ethane;(6E)-2-methyl-5-methylidene-6-propylidene-2-(4,8,12-trimethyltridecyl)oxane?
The InChIKey is UCFNBGIJORNHGZ-CYUVEUGNSA-N. The full InChI is InChI=1S/C26H48O.C2H6/c1-8-12-25-24(6)18-20-26(7,27-25)19-11-17-23(5)16-10-15-22(4)14-9-13-21(2)3;1-2/h12,21-23H,6,8-11,13-20H2,1-5,7H3;1-2H3/b25-12+;.
What are the key properties of ethane;(6E)-2-methyl-5-methylidene-6-propylidene-2-(4,8,12-trimethyltridecyl)oxane?
ethane;(6E)-2-methyl-5-methylidene-6-propylidene-2-(4,8,12-trimethyltridecyl)oxane has a molecular weight of 406.74 g/mol, XLogP of 9.87, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(6E)-2-methyl-5-methylidene-6-propylidene-2-(4,8,12-trimethyltridecyl)oxane is sourced from PubChem (CID 171629171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).