7,8,9-tris(6,6-dihydroxyhexyl)-8-methylpentadecane-1,1,7,9,15,15-hexol

C34H70O12 — CID 91471952

IUPAC7,8,9-tris(6,6-dihydroxyhexyl)-8-methylpentadecane-1,1,7,9,15,15-hexol
SMILESCC(CCCCCC(O)O)(C(O)(CCCCCC(O)O)CCCCCC(O)O)C(O)(CCCCCC(O)O)CCCCCC(O)O
InChIInChI=1S/C34H70O12/c1-32(22-12-2-7-17-27(35)36,33(45,23-13-3-8-18-28(37)38)24-14-4-9-19-29(39)40)34(46,25-15-5-10-20-30(41)42)26-16-6-11-21-31(43)44/h27-31,35-46H,2-26H2,1H3
InChIKeyPTUZVTGHLHWELB-UHFFFAOYSA-N
MW670.92 g/mol
LogP2.76
Rot. Bonds32

About 7,8,9-tris(6,6-dihydroxyhexyl)-8-methylpentadecane-1,1,7,9,15,15-hexol

7,8,9-tris(6,6-dihydroxyhexyl)-8-methylpentadecane-1,1,7,9,15,15-hexol (PubChem CID 91471952) has the molecular formula C34H70O12 and a molecular weight of 670.92 g/mol. Its IUPAC name is 7,8,9-tris(6,6-dihydroxyhexyl)-8-methylpentadecane-1,1,7,9,15,15-hexol.

Molecular Properties

Compound Name7,8,9-tris(6,6-dihydroxyhexyl)-8-methylpentadecane-1,1,7,9,15,15-hexol
PubChem CID91471952
Molecular FormulaC34H70O12
Molecular Weight670.92 g/mol
Exact Mass670.49
IUPAC Name7,8,9-tris(6,6-dihydroxyhexyl)-8-methylpentadecane-1,1,7,9,15,15-hexol
SMILESCC(CCCCCC(O)O)(C(O)(CCCCCC(O)O)CCCCCC(O)O)C(O)(CCCCCC(O)O)CCCCCC(O)O
InChIInChI=1S/C34H70O12/c1-32(22-12-2-7-17-27(35)36,33(45,23-13-3-8-18-28(37)38)24-14-4-9-19-29(39)40)34(46,25-15-5-10-20-30(41)42)26-16-6-11-21-31(43)44/h27-31,35-46H,2-26H2,1H3
InChIKeyPTUZVTGHLHWELB-UHFFFAOYSA-N
XLogP2.76
TPSA242.76 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds32
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500670.92
LogP ≤ 52.76
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 7,8,9-tris(6,6-dihydroxyhexyl)-8-methylpentadecane-1,1,7,9,15,15-hexol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

octane-1,1,8,8-tetrol
CID 88519685
11-decyldodecane-1,1,11,12-tetrol
CID 91079492
8,8-dipropylundecane-1,1-diol
CID 156789046
2,14-dimethylpentadecane-2,8,14-triol
CID 88582277
6,8-dimethylnonane-1,1,6,9-tetrol
CID 57279896
tetradecane-1,1-diol;tridecane-1,1-diol
CID 87487679
decane;dodecane-1,1-diol
CID 162011285
nonacosane-1,1-diol
CID 23066924
heptane-1,1-diol;hexane-1,1-diol
CID 161393558
CID 172691644
CID 172691644
dodecane-1,1-diol;dihydrochloride
CID 87128887
2,15,15-trihydroxyhexadecanoic acid
CID 145010859

Frequently Asked Questions

What is the IUPAC name of 7,8,9-tris(6,6-dihydroxyhexyl)-8-methylpentadecane-1,1,7,9,15,15-hexol?
The IUPAC name of 7,8,9-tris(6,6-dihydroxyhexyl)-8-methylpentadecane-1,1,7,9,15,15-hexol (CID 91471952) is 7,8,9-tris(6,6-dihydroxyhexyl)-8-methylpentadecane-1,1,7,9,15,15-hexol.
What is the SMILES notation for 7,8,9-tris(6,6-dihydroxyhexyl)-8-methylpentadecane-1,1,7,9,15,15-hexol?
The canonical SMILES for 7,8,9-tris(6,6-dihydroxyhexyl)-8-methylpentadecane-1,1,7,9,15,15-hexol is CC(CCCCCC(O)O)(C(O)(CCCCCC(O)O)CCCCCC(O)O)C(O)(CCCCCC(O)O)CCCCCC(O)O.
What is the InChIKey of 7,8,9-tris(6,6-dihydroxyhexyl)-8-methylpentadecane-1,1,7,9,15,15-hexol?
The InChIKey is PTUZVTGHLHWELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H70O12/c1-32(22-12-2-7-17-27(35)36,33(45,23-13-3-8-18-28(37)38)24-14-4-9-19-29(39)40)34(46,25-15-5-10-20-30(41)42)26-16-6-11-21-31(43)44/h27-31,35-46H,2-26H2,1H3.
What are the key properties of 7,8,9-tris(6,6-dihydroxyhexyl)-8-methylpentadecane-1,1,7,9,15,15-hexol?
7,8,9-tris(6,6-dihydroxyhexyl)-8-methylpentadecane-1,1,7,9,15,15-hexol has a molecular weight of 670.92 g/mol, XLogP of 2.76, 32 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8,9-tris(6,6-dihydroxyhexyl)-8-methylpentadecane-1,1,7,9,15,15-hexol is sourced from PubChem (CID 91471952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).