triacontane-6,8-diol

C30H62O2 — CID 85096450

IUPACtriacontane-6,8-diol
SMILESCCCCCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCC
InChIInChI=1S/C30H62O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-27-30(32)28-29(31)26-24-6-4-2/h29-32H,3-28H2,1-2H3
InChIKeyQJKICUPQKNEBFJ-UHFFFAOYSA-N
MW454.82 g/mol
LogP9.89
Rot. Bonds27

About triacontane-6,8-diol

triacontane-6,8-diol (PubChem CID 85096450) has the molecular formula C30H62O2 and a molecular weight of 454.82 g/mol. Its IUPAC name is triacontane-6,8-diol.

Molecular Properties

Compound Nametriacontane-6,8-diol
PubChem CID85096450
Molecular FormulaC30H62O2
Molecular Weight454.82 g/mol
Exact Mass454.47
IUPAC Nametriacontane-6,8-diol
SMILESCCCCCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCC
InChIInChI=1S/C30H62O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-27-30(32)28-29(31)26-24-6-4-2/h29-32H,3-28H2,1-2H3
InChIKeyQJKICUPQKNEBFJ-UHFFFAOYSA-N
XLogP9.89
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds27
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.82
LogP ≤ 59.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

hentriacontane-14,16-diol
CID 87514654
(7S,9R)-tetratriacontane-7,9-diol
CID 165357894
(6S,8S)-heptacosane-6,8-diol
CID 10693038
(5S,7R)-dodecane-5,7-diol
CID 12060471
tetratetracontan-22-ol
CID 91434437
(5R,7S)-undecane-5,7-diol
CID 10899409
nonacosane-7,20-diol
CID 174949468
icosan-9-ol
CID 11983377
tetracosan-6-ol
CID 154265400
(7R)-hexatriacontan-7-ol
CID 88529159
icosan-6-ol
CID 19931277
hexatriacontan-17-ol
CID 3020851

Frequently Asked Questions

What is the IUPAC name of triacontane-6,8-diol?
The IUPAC name of triacontane-6,8-diol (CID 85096450) is triacontane-6,8-diol.
What is the SMILES notation for triacontane-6,8-diol?
The canonical SMILES for triacontane-6,8-diol is CCCCCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCC.
What is the InChIKey of triacontane-6,8-diol?
The InChIKey is QJKICUPQKNEBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H62O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-27-30(32)28-29(31)26-24-6-4-2/h29-32H,3-28H2,1-2H3.
What are the key properties of triacontane-6,8-diol?
triacontane-6,8-diol has a molecular weight of 454.82 g/mol, XLogP of 9.89, 27 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for triacontane-6,8-diol is sourced from PubChem (CID 85096450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).