triacontane-1,1,1-triol

C30H62O3 — CID 87376487

IUPACtriacontane-1,1,1-triol
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)(O)O
InChIInChI=1S/C30H62O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30(31,32)33/h31-33H,2-29H2,1H3
InChIKeyAPWGXXSHLFENEP-UHFFFAOYSA-N
MW470.82 g/mol
LogP9.56
Rot. Bonds28

About triacontane-1,1,1-triol

triacontane-1,1,1-triol (PubChem CID 87376487) has the molecular formula C30H62O3 and a molecular weight of 470.82 g/mol. Its IUPAC name is triacontane-1,1,1-triol.

Molecular Properties

Compound Nametriacontane-1,1,1-triol
PubChem CID87376487
Molecular FormulaC30H62O3
Molecular Weight470.82 g/mol
Exact Mass470.47
IUPAC Nametriacontane-1,1,1-triol
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)(O)O
InChIInChI=1S/C30H62O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30(31,32)33/h31-33H,2-29H2,1H3
InChIKeyAPWGXXSHLFENEP-UHFFFAOYSA-N
XLogP9.56
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds28
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.82
LogP ≤ 59.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dodecane-1,1,1-triol
CID 22412604
hexadecane-1,1,1-triol;hydrobromide
CID 174918449
hexane-1,6-diol;hexane-1,1,1-triol
CID 157140368
octadecane-1,1,1,12-tetrol
CID 158364721
7-hexylhexadecan-7-ol
CID 141253911
docosane-10,10-diol
CID 20528880
tritriacontane-15,15,16,16-tetrol
CID 19863089
9-octyloctadecan-9-ol
CID 150674168
7-pentylpentadecan-7-ol
CID 12913436
azanium;2-methylhexadecan-2-ol;bromide
CID 159318325
tetrakis(prop-2-enoic acid);bis(tridecane-1,1,1-triol)
CID 159232683
2-methyldodecan-2-ol
CID 547702

Frequently Asked Questions

What is the IUPAC name of triacontane-1,1,1-triol?
The IUPAC name of triacontane-1,1,1-triol (CID 87376487) is triacontane-1,1,1-triol.
What is the SMILES notation for triacontane-1,1,1-triol?
The canonical SMILES for triacontane-1,1,1-triol is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)(O)O.
What is the InChIKey of triacontane-1,1,1-triol?
The InChIKey is APWGXXSHLFENEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H62O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30(31,32)33/h31-33H,2-29H2,1H3.
What are the key properties of triacontane-1,1,1-triol?
triacontane-1,1,1-triol has a molecular weight of 470.82 g/mol, XLogP of 9.56, 28 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for triacontane-1,1,1-triol is sourced from PubChem (CID 87376487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).