hexane-1,2,3,4,5,6-hexol;octacosan-1-ol

C34H72O7 — CID 174529828

IUPAChexane-1,2,3,4,5,6-hexol;octacosan-1-ol
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCO.OCC(O)C(O)C(O)C(O)CO
InChIInChI=1S/C28H58O.C6H14O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29;7-1-3(9)5(11)6(12)4(10)2-8/h29H,2-28H2,1H3;3-12H,1-2H2
InChIKeyZHFMRMDIRCPXLN-UHFFFAOYSA-N
MW592.94 g/mol
LogP6.56
Rot. Bonds31

About hexane-1,2,3,4,5,6-hexol;octacosan-1-ol

hexane-1,2,3,4,5,6-hexol;octacosan-1-ol (PubChem CID 174529828) has the molecular formula C34H72O7 and a molecular weight of 592.94 g/mol. Its IUPAC name is hexane-1,2,3,4,5,6-hexol;octacosan-1-ol.

Molecular Properties

Compound Namehexane-1,2,3,4,5,6-hexol;octacosan-1-ol
PubChem CID174529828
Molecular FormulaC34H72O7
Molecular Weight592.94 g/mol
Exact Mass592.53
IUPAC Namehexane-1,2,3,4,5,6-hexol;octacosan-1-ol
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCO.OCC(O)C(O)C(O)C(O)CO
InChIInChI=1S/C28H58O.C6H14O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29;7-1-3(9)5(11)6(12)4(10)2-8/h29H,2-28H2,1H3;3-12H,1-2H2
InChIKeyZHFMRMDIRCPXLN-UHFFFAOYSA-N
XLogP6.56
TPSA141.61 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds31
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500592.94
LogP ≤ 56.56
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

hexane;hexane-1,2,3,4,5,6-hexol
CID 88787528
bis(butane-1,4-diol);hexane-1,2,3,4,5,6-hexol
CID 134284042
(2S,3R,4R,5R)-nonadecane-1,2,3,4,5-pentol
CID 135030850
hexan-1-ol;nonane
CID 175106830
octan-1-ol;pentane-1,5-diol
CID 174867151
hexadecane;hexadecan-1-ol
CID 22418546
decane-1,10-diol;heptan-1-ol;nonan-1-ol;pentan-1-ol;tridecan-1-ol
CID 159582596
nonadecakis(heptane);nonan-1-ol
CID 173279398
heptan-1-ol;nonan-1-ol
CID 160785033
heptatriacontan-1-ol
CID 537071
undecan-1-ol
CID 122455065
hexan-1-ol;nonan-1-ol
CID 159104620

Frequently Asked Questions

What is the IUPAC name of hexane-1,2,3,4,5,6-hexol;octacosan-1-ol?
The IUPAC name of hexane-1,2,3,4,5,6-hexol;octacosan-1-ol (CID 174529828) is hexane-1,2,3,4,5,6-hexol;octacosan-1-ol.
What is the SMILES notation for hexane-1,2,3,4,5,6-hexol;octacosan-1-ol?
The canonical SMILES for hexane-1,2,3,4,5,6-hexol;octacosan-1-ol is CCCCCCCCCCCCCCCCCCCCCCCCCCCCO.OCC(O)C(O)C(O)C(O)CO.
What is the InChIKey of hexane-1,2,3,4,5,6-hexol;octacosan-1-ol?
The InChIKey is ZHFMRMDIRCPXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H58O.C6H14O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29;7-1-3(9)5(11)6(12)4(10)2-8/h29H,2-28H2,1H3;3-12H,1-2H2.
What are the key properties of hexane-1,2,3,4,5,6-hexol;octacosan-1-ol?
hexane-1,2,3,4,5,6-hexol;octacosan-1-ol has a molecular weight of 592.94 g/mol, XLogP of 6.56, 31 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for hexane-1,2,3,4,5,6-hexol;octacosan-1-ol is sourced from PubChem (CID 174529828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).