2-methyl-4,4-bis[(2-methylpropan-2-yl)oxy]-5-(2-methylpropyl)tridecane

C26H54O2 — CID 150477010

IUPAC2-methyl-4,4-bis[(2-methylpropan-2-yl)oxy]-5-(2-methylpropyl)tridecane
SMILESCCCCCCCCC(CC(C)C)C(CC(C)C)(OC(C)(C)C)OC(C)(C)C
InChIInChI=1S/C26H54O2/c1-12-13-14-15-16-17-18-23(19-21(2)3)26(20-22(4)5,27-24(6,7)8)28-25(9,10)11/h21-23H,12-20H2,1-11H3
InChIKeyHSZYQOLHQSSJJS-UHFFFAOYSA-N
MW398.72 g/mol
LogP8.77
Rot. Bonds14

About 2-methyl-4,4-bis[(2-methylpropan-2-yl)oxy]-5-(2-methylpropyl)tridecane

2-methyl-4,4-bis[(2-methylpropan-2-yl)oxy]-5-(2-methylpropyl)tridecane (PubChem CID 150477010) has the molecular formula C26H54O2 and a molecular weight of 398.72 g/mol. Its IUPAC name is 2-methyl-4,4-bis[(2-methylpropan-2-yl)oxy]-5-(2-methylpropyl)tridecane.

Molecular Properties

Compound Name2-methyl-4,4-bis[(2-methylpropan-2-yl)oxy]-5-(2-methylpropyl)tridecane
PubChem CID150477010
Molecular FormulaC26H54O2
Molecular Weight398.72 g/mol
Exact Mass398.41
IUPAC Name2-methyl-4,4-bis[(2-methylpropan-2-yl)oxy]-5-(2-methylpropyl)tridecane
SMILESCCCCCCCCC(CC(C)C)C(CC(C)C)(OC(C)(C)C)OC(C)(C)C
InChIInChI=1S/C26H54O2/c1-12-13-14-15-16-17-18-23(19-21(2)3)26(20-22(4)5,27-24(6,7)8)28-25(9,10)11/h21-23H,12-20H2,1-11H3
InChIKeyHSZYQOLHQSSJJS-UHFFFAOYSA-N
XLogP8.77
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.72
LogP ≤ 58.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-hydroperoxy-3-[3-hydroperoxy-4-(2-methylpropyl)heptadecan-3-yl]peroxy-4-(2-methylpropyl)heptadecane
CID 87740651
2-methyl-4-(trimethoxymethyl)dodecane
CID 150841512
5-[tris[(2-methylpropan-2-yl)oxy]methyl]tridecane
CID 150125068
2-methyl-2-[(2-methylpropan-2-yl)oxy]propane;undecane
CID 174934900
5-tert-butyldecane;4-tert-butyl-2,6-dimethylheptane;9-tert-butylheptadecane;9-tert-butylnonadecane;5-tert-butylnonane;7-tert-butylpentadecane;7-tert-butyltridecane;5-tert-butylundecane;6-tert-butylundecane;9-(2,2-dimethylpropyl)nonadecane;7-(2,2-dimethylpropyl)pentadecane;5-(2,2-dimethylpropyl)undecane
CID 157410601
3-[tris[(2-methylpropan-2-yl)oxy]methyl]undecane-1-thiol
CID 150305837
pentacontane;2,2,4-trimethylpentane
CID 174882537
9-tert-butylhenicosane
CID 150708915
4-(2,4-dimethyloctadecan-4-yloxy)-2,4-dimethyloctadecane
CID 87666384
2,4-dimethyltetradecane
CID 53423723
(4S)-2,4-dimethylicosane
CID 134952934
2-(2,3-dimethyldecan-2-yloxy)-2,3-dimethyldecane
CID 18444100

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4,4-bis[(2-methylpropan-2-yl)oxy]-5-(2-methylpropyl)tridecane?
The IUPAC name of 2-methyl-4,4-bis[(2-methylpropan-2-yl)oxy]-5-(2-methylpropyl)tridecane (CID 150477010) is 2-methyl-4,4-bis[(2-methylpropan-2-yl)oxy]-5-(2-methylpropyl)tridecane.
What is the SMILES notation for 2-methyl-4,4-bis[(2-methylpropan-2-yl)oxy]-5-(2-methylpropyl)tridecane?
The canonical SMILES for 2-methyl-4,4-bis[(2-methylpropan-2-yl)oxy]-5-(2-methylpropyl)tridecane is CCCCCCCCC(CC(C)C)C(CC(C)C)(OC(C)(C)C)OC(C)(C)C.
What is the InChIKey of 2-methyl-4,4-bis[(2-methylpropan-2-yl)oxy]-5-(2-methylpropyl)tridecane?
The InChIKey is HSZYQOLHQSSJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H54O2/c1-12-13-14-15-16-17-18-23(19-21(2)3)26(20-22(4)5,27-24(6,7)8)28-25(9,10)11/h21-23H,12-20H2,1-11H3.
What are the key properties of 2-methyl-4,4-bis[(2-methylpropan-2-yl)oxy]-5-(2-methylpropyl)tridecane?
2-methyl-4,4-bis[(2-methylpropan-2-yl)oxy]-5-(2-methylpropyl)tridecane has a molecular weight of 398.72 g/mol, XLogP of 8.77, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4,4-bis[(2-methylpropan-2-yl)oxy]-5-(2-methylpropyl)tridecane is sourced from PubChem (CID 150477010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).