4-ethyl-4-(4-hydroxybutan-2-yl)-3,5-dimethylheptane-1,7-diol

C15H32O3 — CID 18724695

IUPAC4-ethyl-4-(4-hydroxybutan-2-yl)-3,5-dimethylheptane-1,7-diol
SMILESCCC(C(C)CCO)(C(C)CCO)C(C)CCO
InChIInChI=1S/C15H32O3/c1-5-15(12(2)6-9-16,13(3)7-10-17)14(4)8-11-18/h12-14,16-18H,5-11H2,1-4H3
InChIKeyBVVMNUXJPQAULQ-UHFFFAOYSA-N
MW260.42 g/mol
LogP2.44
Rot. Bonds10

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

4-ethyl-4-(4-hydroxybutan-2-yl)-3,5-dimethylheptane-1,7-diol (PubChem CID 18724695) has the molecular formula C15H32O3 and a molecular weight of 260.42 g/mol. Its IUPAC name is 4-ethyl-4-(4-hydroxybutan-2-yl)-3,5-dimethylheptane-1,7-diol.

Molecular Properties

Compound Name4-ethyl-4-(4-hydroxybutan-2-yl)-3,5-dimethylheptane-1,7-diol
PubChem CID18724695
Molecular FormulaC15H32O3
Molecular Weight260.42 g/mol
Exact Mass260.24
IUPAC Name4-ethyl-4-(4-hydroxybutan-2-yl)-3,5-dimethylheptane-1,7-diol
SMILESCCC(C(C)CCO)(C(C)CCO)C(C)CCO
InChIInChI=1S/C15H32O3/c1-5-15(12(2)6-9-16,13(3)7-10-17)14(4)8-11-18/h12-14,16-18H,5-11H2,1-4H3
InChIKeyBVVMNUXJPQAULQ-UHFFFAOYSA-N
XLogP2.44
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.42
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

butane-1,2-diol;4-ethyl-4-(4-hydroxybutan-2-yl)-3,5-dimethylheptane-1,7-diol;2-(2-methylpropoxy)ethanol
CID 91132996
(3S)-3,4,4-trimethylpentan-1-ol
CID 124507131
(3R)-4-amino-3,4-dimethylpentan-1-ol
CID 97030968
2,2,3-trimethylpentane-1,5-diol
CID 57197180
2-methylbutan-2-ol;3-methylbutan-1-ol
CID 159050772
4-ethyl-3,4-dimethylundecan-1-ol
CID 123259629
2,2-diethylpropane-1,3-diol;3-propylpentane-1,5-diol
CID 159824502
ethane;3-methylbutan-1-ol;propane
CID 163391548
butane-1,3-diol;ethanol
CID 88835658
butane-1,3-diol
CID 159666523
calcium;hydride;3-methylbutan-1-ol
CID 174734037
sodium;hydride;3-methylbutan-1-ol
CID 173128134

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-4-(4-hydroxybutan-2-yl)-3,5-dimethylheptane-1,7-diol?
The IUPAC name of 4-ethyl-4-(4-hydroxybutan-2-yl)-3,5-dimethylheptane-1,7-diol (CID 18724695) is 4-ethyl-4-(4-hydroxybutan-2-yl)-3,5-dimethylheptane-1,7-diol.
What is the SMILES notation for 4-ethyl-4-(4-hydroxybutan-2-yl)-3,5-dimethylheptane-1,7-diol?
The canonical SMILES for 4-ethyl-4-(4-hydroxybutan-2-yl)-3,5-dimethylheptane-1,7-diol is CCC(C(C)CCO)(C(C)CCO)C(C)CCO.
What is the InChIKey of 4-ethyl-4-(4-hydroxybutan-2-yl)-3,5-dimethylheptane-1,7-diol?
The InChIKey is BVVMNUXJPQAULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32O3/c1-5-15(12(2)6-9-16,13(3)7-10-17)14(4)8-11-18/h12-14,16-18H,5-11H2,1-4H3.
What are the key properties of 4-ethyl-4-(4-hydroxybutan-2-yl)-3,5-dimethylheptane-1,7-diol?
4-ethyl-4-(4-hydroxybutan-2-yl)-3,5-dimethylheptane-1,7-diol has a molecular weight of 260.42 g/mol, XLogP of 2.44, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-4-(4-hydroxybutan-2-yl)-3,5-dimethylheptane-1,7-diol is sourced from PubChem (CID 18724695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).