butane-1,2-diol;4-ethyl-4-(4-hydroxybutan-2-yl)-3,5-dimethylheptane-1,7-diol;2-(2-methylpropoxy)ethanol

C25H56O7 — CID 91132996

IUPACbutane-1,2-diol;4-ethyl-4-(4-hydroxybutan-2-yl)-3,5-dimethylheptane-1,7-diol;2-(2-methylpropoxy)ethanol
SMILESCC(C)COCCO.CCC(C(C)CCO)(C(C)CCO)C(C)CCO.CCC(O)CO
InChIInChI=1S/C15H32O3.C6H14O2.C4H10O2/c1-5-15(12(2)6-9-16,13(3)7-10-17)14(4)8-11-18;1-6(2)5-8-4-3-7;1-2-4(6)3-5/h12-14,16-18H,5-11H2,1-4H3;6-7H,3-5H2,1-2H3;4-6H,2-3H2,1H3
InChIKeyYNWSLZVHZGKQGT-UHFFFAOYSA-N
MW468.72 g/mol
LogP2.84
Rot. Bonds16

About butane-1,2-diol;4-ethyl-4-(4-hydroxybutan-2-yl)-3,5-dimethylheptane-1,7-diol;2-(2-methylpropoxy)ethanol

butane-1,2-diol;4-ethyl-4-(4-hydroxybutan-2-yl)-3,5-dimethylheptane-1,7-diol;2-(2-methylpropoxy)ethanol (PubChem CID 91132996) has the molecular formula C25H56O7 and a molecular weight of 468.72 g/mol. Its IUPAC name is butane-1,2-diol;4-ethyl-4-(4-hydroxybutan-2-yl)-3,5-dimethylheptane-1,7-diol;2-(2-methylpropoxy)ethanol.

Molecular Properties

Compound Namebutane-1,2-diol;4-ethyl-4-(4-hydroxybutan-2-yl)-3,5-dimethylheptane-1,7-diol;2-(2-methylpropoxy)ethanol
PubChem CID91132996
Molecular FormulaC25H56O7
Molecular Weight468.72 g/mol
Exact Mass468.40
IUPAC Namebutane-1,2-diol;4-ethyl-4-(4-hydroxybutan-2-yl)-3,5-dimethylheptane-1,7-diol;2-(2-methylpropoxy)ethanol
SMILESCC(C)COCCO.CCC(C(C)CCO)(C(C)CCO)C(C)CCO.CCC(O)CO
InChIInChI=1S/C15H32O3.C6H14O2.C4H10O2/c1-5-15(12(2)6-9-16,13(3)7-10-17)14(4)8-11-18;1-6(2)5-8-4-3-7;1-2-4(6)3-5/h12-14,16-18H,5-11H2,1-4H3;6-7H,3-5H2,1-2H3;4-6H,2-3H2,1H3
InChIKeyYNWSLZVHZGKQGT-UHFFFAOYSA-N
XLogP2.84
TPSA130.61 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.72
LogP ≤ 52.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butane-1,2-diol;4-ethyl-4-(4-hydroxybutan-2-yl)-3,5-dimethylheptane-1,7-diol;2-(2-methylpropoxy)ethanol?
The IUPAC name of butane-1,2-diol;4-ethyl-4-(4-hydroxybutan-2-yl)-3,5-dimethylheptane-1,7-diol;2-(2-methylpropoxy)ethanol (CID 91132996) is butane-1,2-diol;4-ethyl-4-(4-hydroxybutan-2-yl)-3,5-dimethylheptane-1,7-diol;2-(2-methylpropoxy)ethanol.
What is the SMILES notation for butane-1,2-diol;4-ethyl-4-(4-hydroxybutan-2-yl)-3,5-dimethylheptane-1,7-diol;2-(2-methylpropoxy)ethanol?
The canonical SMILES for butane-1,2-diol;4-ethyl-4-(4-hydroxybutan-2-yl)-3,5-dimethylheptane-1,7-diol;2-(2-methylpropoxy)ethanol is CC(C)COCCO.CCC(C(C)CCO)(C(C)CCO)C(C)CCO.CCC(O)CO.
What is the InChIKey of butane-1,2-diol;4-ethyl-4-(4-hydroxybutan-2-yl)-3,5-dimethylheptane-1,7-diol;2-(2-methylpropoxy)ethanol?
The InChIKey is YNWSLZVHZGKQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32O3.C6H14O2.C4H10O2/c1-5-15(12(2)6-9-16,13(3)7-10-17)14(4)8-11-18;1-6(2)5-8-4-3-7;1-2-4(6)3-5/h12-14,16-18H,5-11H2,1-4H3;6-7H,3-5H2,1-2H3;4-6H,2-3H2,1H3.
What are the key properties of butane-1,2-diol;4-ethyl-4-(4-hydroxybutan-2-yl)-3,5-dimethylheptane-1,7-diol;2-(2-methylpropoxy)ethanol?
butane-1,2-diol;4-ethyl-4-(4-hydroxybutan-2-yl)-3,5-dimethylheptane-1,7-diol;2-(2-methylpropoxy)ethanol has a molecular weight of 468.72 g/mol, XLogP of 2.84, 16 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,2-diol;4-ethyl-4-(4-hydroxybutan-2-yl)-3,5-dimethylheptane-1,7-diol;2-(2-methylpropoxy)ethanol is sourced from PubChem (CID 91132996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).