6-hydroxy-2-(3-hydroxy-5,5-dimethylhexyl)-2,8,8-trimethylnonanoic acid

C20H40O4 — CID 175417386

IUPAC6-hydroxy-2-(3-hydroxy-5,5-dimethylhexyl)-2,8,8-trimethylnonanoic acid
SMILESCC(C)(C)CC(O)CCCC(C)(CCC(O)CC(C)(C)C)C(=O)O
InChIInChI=1S/C20H40O4/c1-18(2,3)13-15(21)9-8-11-20(7,17(23)24)12-10-16(22)14-19(4,5)6/h15-16,21-22H,8-14H2,1-7H3,(H,23,24)
InChIKeyXQRRSHLVPZPCLZ-UHFFFAOYSA-N
MW344.54 g/mol
LogP4.62
Rot. Bonds10

About 6-hydroxy-2-(3-hydroxy-5,5-dimethylhexyl)-2,8,8-trimethylnonanoic acid

6-hydroxy-2-(3-hydroxy-5,5-dimethylhexyl)-2,8,8-trimethylnonanoic acid (PubChem CID 175417386) has the molecular formula C20H40O4 and a molecular weight of 344.54 g/mol. Its IUPAC name is 6-hydroxy-2-(3-hydroxy-5,5-dimethylhexyl)-2,8,8-trimethylnonanoic acid.

Molecular Properties

Compound Name6-hydroxy-2-(3-hydroxy-5,5-dimethylhexyl)-2,8,8-trimethylnonanoic acid
PubChem CID175417386
Molecular FormulaC20H40O4
Molecular Weight344.54 g/mol
Exact Mass344.29
IUPAC Name6-hydroxy-2-(3-hydroxy-5,5-dimethylhexyl)-2,8,8-trimethylnonanoic acid
SMILESCC(C)(C)CC(O)CCCC(C)(CCC(O)CC(C)(C)C)C(=O)O
InChIInChI=1S/C20H40O4/c1-18(2,3)13-15(21)9-8-11-20(7,17(23)24)12-10-16(22)14-19(4,5)6/h15-16,21-22H,8-14H2,1-7H3,(H,23,24)
InChIKeyXQRRSHLVPZPCLZ-UHFFFAOYSA-N
XLogP4.62
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.54
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2,2,8,8-tetramethylnonan-4-ol
CID 19931283
2-butyl-2-methylhexanoic acid
CID 15930803
2,2-dimethylundecan-4-ol
CID 59659891
2,2-dimethyltetradecan-4-ol
CID 59659889
5,5-dimethylhexane-1,3-diol;2-methylpropanoic acid
CID 158624014
CID 175569467
CID 175569467
2-decyl-2-methylicosanoic acid
CID 174997379
2-decyl-2-methyltetradecanoic acid
CID 611890
azane;2,6-dibutyl-2,6-dimethylheptanedioic acid
CID 173344121
2-hexyl-2-methyldecanoic acid
CID 86051716
2,2,6,6-tetramethylheptan-4-ol;2,2,5,5-tetramethylhexan-3-ol;2,2,7,7-tetramethyloctan-3-ol;bis(2,2,7,7-tetramethyloctan-4-ol)
CID 160725323
6,10-dihydroxy-3,3,13,13-tetramethylpentadecanedioic acid
CID 59659514

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-2-(3-hydroxy-5,5-dimethylhexyl)-2,8,8-trimethylnonanoic acid?
The IUPAC name of 6-hydroxy-2-(3-hydroxy-5,5-dimethylhexyl)-2,8,8-trimethylnonanoic acid (CID 175417386) is 6-hydroxy-2-(3-hydroxy-5,5-dimethylhexyl)-2,8,8-trimethylnonanoic acid.
What is the SMILES notation for 6-hydroxy-2-(3-hydroxy-5,5-dimethylhexyl)-2,8,8-trimethylnonanoic acid?
The canonical SMILES for 6-hydroxy-2-(3-hydroxy-5,5-dimethylhexyl)-2,8,8-trimethylnonanoic acid is CC(C)(C)CC(O)CCCC(C)(CCC(O)CC(C)(C)C)C(=O)O.
What is the InChIKey of 6-hydroxy-2-(3-hydroxy-5,5-dimethylhexyl)-2,8,8-trimethylnonanoic acid?
The InChIKey is XQRRSHLVPZPCLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O4/c1-18(2,3)13-15(21)9-8-11-20(7,17(23)24)12-10-16(22)14-19(4,5)6/h15-16,21-22H,8-14H2,1-7H3,(H,23,24).
What are the key properties of 6-hydroxy-2-(3-hydroxy-5,5-dimethylhexyl)-2,8,8-trimethylnonanoic acid?
6-hydroxy-2-(3-hydroxy-5,5-dimethylhexyl)-2,8,8-trimethylnonanoic acid has a molecular weight of 344.54 g/mol, XLogP of 4.62, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-2-(3-hydroxy-5,5-dimethylhexyl)-2,8,8-trimethylnonanoic acid is sourced from PubChem (CID 175417386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).