4,6-di(butan-2-yl)-5-ethyl-3,7-dimethylnonane-4,6-diol

C21H44O2 — CID 175564965

IUPAC4,6-di(butan-2-yl)-5-ethyl-3,7-dimethylnonane-4,6-diol
SMILESCCC(C)C(O)(C(C)CC)C(CC)C(O)(C(C)CC)C(C)CC
InChIInChI=1S/C21H44O2/c1-10-15(6)20(22,16(7)11-2)19(14-5)21(23,17(8)12-3)18(9)13-4/h15-19,22-23H,10-14H2,1-9H3
InChIKeyHYMWDSZHZFCFKD-UHFFFAOYSA-N
MW328.58 g/mol
LogP5.66
Rot. Bonds11

About 4,6-di(butan-2-yl)-5-ethyl-3,7-dimethylnonane-4,6-diol

4,6-di(butan-2-yl)-5-ethyl-3,7-dimethylnonane-4,6-diol (PubChem CID 175564965) has the molecular formula C21H44O2 and a molecular weight of 328.58 g/mol. Its IUPAC name is 4,6-di(butan-2-yl)-5-ethyl-3,7-dimethylnonane-4,6-diol.

Molecular Properties

Compound Name4,6-di(butan-2-yl)-5-ethyl-3,7-dimethylnonane-4,6-diol
PubChem CID175564965
Molecular FormulaC21H44O2
Molecular Weight328.58 g/mol
Exact Mass328.33
IUPAC Name4,6-di(butan-2-yl)-5-ethyl-3,7-dimethylnonane-4,6-diol
SMILESCCC(C)C(O)(C(C)CC)C(CC)C(O)(C(C)CC)C(C)CC
InChIInChI=1S/C21H44O2/c1-10-15(6)20(22,16(7)11-2)19(14-5)21(23,17(8)12-3)18(9)13-4/h15-19,22-23H,10-14H2,1-9H3
InChIKeyHYMWDSZHZFCFKD-UHFFFAOYSA-N
XLogP5.66
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.58
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 170849873
2,3,4-trimethylhexane-2,3-diol
CID 12714107
4-methyl-2-sulfanylhexane-3,3-diol
CID 88516020
1-fluoro-2-(fluoromethyl)-3-methylpentan-2-ol
CID 89097736
2,4,4,5-tetramethylheptan-2-ol
CID 123728080
2-butan-2-yl-2-hydroxy-3-methylpentanenitrile
CID 21399613
3,3,4,5-tetramethylheptan-4-ol
CID 22899418
3-ethyl-3-hydroxy-4-methylhexanenitrile
CID 139781293
1-amino-2,3,4-trimethylhexan-3-ol
CID 79135211
(2S,3R)-2-amino-2-hydroxy-3-methylpentanoic acid
CID 91314303
3,4,5,6-tetramethyloctan-4-ol
CID 121007351
(2S)-2-amino-2-hydroxy-3-methylpentanoic acid
CID 143658078

Frequently Asked Questions

What is the IUPAC name of 4,6-di(butan-2-yl)-5-ethyl-3,7-dimethylnonane-4,6-diol?
The IUPAC name of 4,6-di(butan-2-yl)-5-ethyl-3,7-dimethylnonane-4,6-diol (CID 175564965) is 4,6-di(butan-2-yl)-5-ethyl-3,7-dimethylnonane-4,6-diol.
What is the SMILES notation for 4,6-di(butan-2-yl)-5-ethyl-3,7-dimethylnonane-4,6-diol?
The canonical SMILES for 4,6-di(butan-2-yl)-5-ethyl-3,7-dimethylnonane-4,6-diol is CCC(C)C(O)(C(C)CC)C(CC)C(O)(C(C)CC)C(C)CC.
What is the InChIKey of 4,6-di(butan-2-yl)-5-ethyl-3,7-dimethylnonane-4,6-diol?
The InChIKey is HYMWDSZHZFCFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44O2/c1-10-15(6)20(22,16(7)11-2)19(14-5)21(23,17(8)12-3)18(9)13-4/h15-19,22-23H,10-14H2,1-9H3.
What are the key properties of 4,6-di(butan-2-yl)-5-ethyl-3,7-dimethylnonane-4,6-diol?
4,6-di(butan-2-yl)-5-ethyl-3,7-dimethylnonane-4,6-diol has a molecular weight of 328.58 g/mol, XLogP of 5.66, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-di(butan-2-yl)-5-ethyl-3,7-dimethylnonane-4,6-diol is sourced from PubChem (CID 175564965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).