5,6-dimethoxy-4,7-bis(methoxymethyl)-2,10-dimethyl-4-(2-methylpropyl)-7-propan-2-ylundecane

C26H54O4 — CID 57188585

IUPAC5,6-dimethoxy-4,7-bis(methoxymethyl)-2,10-dimethyl-4-(2-methylpropyl)-7-propan-2-ylundecane
SMILESCOCC(CC(C)C)(CC(C)C)C(OC)C(OC)C(CCC(C)C)(COC)C(C)C
InChIInChI=1S/C26H54O4/c1-19(2)13-14-26(18-28-10,22(7)8)24(30-12)23(29-11)25(17-27-9,15-20(3)4)16-21(5)6/h19-24H,13-18H2,1-12H3
InChIKeyPHGRCFBLGSIYAE-UHFFFAOYSA-N
MW430.71 g/mol
LogP6.47
Rot. Bonds17

About 5,6-dimethoxy-4,7-bis(methoxymethyl)-2,10-dimethyl-4-(2-methylpropyl)-7-propan-2-ylundecane

5,6-dimethoxy-4,7-bis(methoxymethyl)-2,10-dimethyl-4-(2-methylpropyl)-7-propan-2-ylundecane (PubChem CID 57188585) has the molecular formula C26H54O4 and a molecular weight of 430.71 g/mol. Its IUPAC name is 5,6-dimethoxy-4,7-bis(methoxymethyl)-2,10-dimethyl-4-(2-methylpropyl)-7-propan-2-ylundecane.

Molecular Properties

Compound Name5,6-dimethoxy-4,7-bis(methoxymethyl)-2,10-dimethyl-4-(2-methylpropyl)-7-propan-2-ylundecane
PubChem CID57188585
Molecular FormulaC26H54O4
Molecular Weight430.71 g/mol
Exact Mass430.40
IUPAC Name5,6-dimethoxy-4,7-bis(methoxymethyl)-2,10-dimethyl-4-(2-methylpropyl)-7-propan-2-ylundecane
SMILESCOCC(CC(C)C)(CC(C)C)C(OC)C(OC)C(CCC(C)C)(COC)C(C)C
InChIInChI=1S/C26H54O4/c1-19(2)13-14-26(18-28-10,22(7)8)24(30-12)23(29-11)25(17-27-9,15-20(3)4)16-21(5)6/h19-24H,13-18H2,1-12H3
InChIKeyPHGRCFBLGSIYAE-UHFFFAOYSA-N
XLogP6.47
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.71
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethoxy-4,7-bis(methoxymethyl)-2,10-dimethyl-4-(2-methylpropyl)-7-propan-2-ylundecane?
The IUPAC name of 5,6-dimethoxy-4,7-bis(methoxymethyl)-2,10-dimethyl-4-(2-methylpropyl)-7-propan-2-ylundecane (CID 57188585) is 5,6-dimethoxy-4,7-bis(methoxymethyl)-2,10-dimethyl-4-(2-methylpropyl)-7-propan-2-ylundecane.
What is the SMILES notation for 5,6-dimethoxy-4,7-bis(methoxymethyl)-2,10-dimethyl-4-(2-methylpropyl)-7-propan-2-ylundecane?
The canonical SMILES for 5,6-dimethoxy-4,7-bis(methoxymethyl)-2,10-dimethyl-4-(2-methylpropyl)-7-propan-2-ylundecane is COCC(CC(C)C)(CC(C)C)C(OC)C(OC)C(CCC(C)C)(COC)C(C)C.
What is the InChIKey of 5,6-dimethoxy-4,7-bis(methoxymethyl)-2,10-dimethyl-4-(2-methylpropyl)-7-propan-2-ylundecane?
The InChIKey is PHGRCFBLGSIYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H54O4/c1-19(2)13-14-26(18-28-10,22(7)8)24(30-12)23(29-11)25(17-27-9,15-20(3)4)16-21(5)6/h19-24H,13-18H2,1-12H3.
What are the key properties of 5,6-dimethoxy-4,7-bis(methoxymethyl)-2,10-dimethyl-4-(2-methylpropyl)-7-propan-2-ylundecane?
5,6-dimethoxy-4,7-bis(methoxymethyl)-2,10-dimethyl-4-(2-methylpropyl)-7-propan-2-ylundecane has a molecular weight of 430.71 g/mol, XLogP of 6.47, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethoxy-4,7-bis(methoxymethyl)-2,10-dimethyl-4-(2-methylpropyl)-7-propan-2-ylundecane is sourced from PubChem (CID 57188585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).