triacontane-1,2-diol

C30H62O2 — CID 19770548

IUPACtriacontane-1,2-diol
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CO
InChIInChI=1S/C30H62O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30(32)29-31/h30-32H,2-29H2,1H3
InChIKeyHQAZKQIPCWKWFM-UHFFFAOYSA-N
MW454.82 g/mol
LogP9.89
Rot. Bonds28

About triacontane-1,2-diol

triacontane-1,2-diol (PubChem CID 19770548) has the molecular formula C30H62O2 and a molecular weight of 454.82 g/mol. Its IUPAC name is triacontane-1,2-diol.

Molecular Properties

Compound Nametriacontane-1,2-diol
PubChem CID19770548
Molecular FormulaC30H62O2
Molecular Weight454.82 g/mol
Exact Mass454.47
IUPAC Nametriacontane-1,2-diol
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CO
InChIInChI=1S/C30H62O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30(32)29-31/h30-32H,2-29H2,1H3
InChIKeyHQAZKQIPCWKWFM-UHFFFAOYSA-N
XLogP9.89
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds28
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

(2R)-nonadecane-1,2-diol
CID 124511707
(2R)-octane-1,2-diol
CID 6994435
(2R)-decane-1,2-diol
CID 10888425
octane-1,2-diol
CID 159791136
tricosane-1,2-diol
CID 42607324
CID 158891282
CID 158891282
decane-1,10-diol;nonane-1,2-diol
CID 174889231
carbonic acid;octane-1,2-diol
CID 87196944
acetic acid;octane-1,2-diol
CID 71443933
hexane-1,1-diol;hexane-1,2-diol
CID 158152715
octadec-9-ene-1,2-diol
CID 139720566
ethanol;nonacosan-10-ol
CID 87536381

Frequently Asked Questions

What is the IUPAC name of triacontane-1,2-diol?
The IUPAC name of triacontane-1,2-diol (CID 19770548) is triacontane-1,2-diol.
What is the SMILES notation for triacontane-1,2-diol?
The canonical SMILES for triacontane-1,2-diol is CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CO.
What is the InChIKey of triacontane-1,2-diol?
The InChIKey is HQAZKQIPCWKWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H62O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30(32)29-31/h30-32H,2-29H2,1H3.
What are the key properties of triacontane-1,2-diol?
triacontane-1,2-diol has a molecular weight of 454.82 g/mol, XLogP of 9.89, 28 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for triacontane-1,2-diol is sourced from PubChem (CID 19770548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).