2,2-dibutylheptane-1,1,1-triol

C15H32O3 — CID 19424783

IUPAC2,2-dibutylheptane-1,1,1-triol
SMILESCCCCCC(CCCC)(CCCC)C(O)(O)O
InChIInChI=1S/C15H32O3/c1-4-7-10-13-14(11-8-5-2,12-9-6-3)15(16,17)18/h16-18H,4-13H2,1-3H3
InChIKeyIRNQYKGOOQNDIE-UHFFFAOYSA-N
MW260.42 g/mol
LogP3.56
Rot. Bonds11

About 2,2-dibutylheptane-1,1,1-triol

2,2-dibutylheptane-1,1,1-triol (PubChem CID 19424783) has the molecular formula C15H32O3 and a molecular weight of 260.42 g/mol. Its IUPAC name is 2,2-dibutylheptane-1,1,1-triol.

Molecular Properties

Compound Name2,2-dibutylheptane-1,1,1-triol
PubChem CID19424783
Molecular FormulaC15H32O3
Molecular Weight260.42 g/mol
Exact Mass260.24
IUPAC Name2,2-dibutylheptane-1,1,1-triol
SMILESCCCCCC(CCCC)(CCCC)C(O)(O)O
InChIInChI=1S/C15H32O3/c1-4-7-10-13-14(11-8-5-2,12-9-6-3)15(16,17)18/h16-18H,4-13H2,1-3H3
InChIKeyIRNQYKGOOQNDIE-UHFFFAOYSA-N
XLogP3.56
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.42
LogP ≤ 53.56
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

azane;5,6-dibutylundecane-5,6-diol;hydrate
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CID 175727571
9-amino-10-hexyl-10-octyloctadecan-9-ol
CID 141310311
triacontane-1,1,1-triol
CID 87376487
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
dodecane-1,1,1-triol
CID 22412604
2-butyltetradecane-1,2-diol
CID 88924076
hydroxy(oxo)titanium;2-octyl-2-(1,1,2-tritritiohexyl)decane-1,1,1-triol
CID 87506022

Frequently Asked Questions

What is the IUPAC name of 2,2-dibutylheptane-1,1,1-triol?
The IUPAC name of 2,2-dibutylheptane-1,1,1-triol (CID 19424783) is 2,2-dibutylheptane-1,1,1-triol.
What is the SMILES notation for 2,2-dibutylheptane-1,1,1-triol?
The canonical SMILES for 2,2-dibutylheptane-1,1,1-triol is CCCCCC(CCCC)(CCCC)C(O)(O)O.
What is the InChIKey of 2,2-dibutylheptane-1,1,1-triol?
The InChIKey is IRNQYKGOOQNDIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32O3/c1-4-7-10-13-14(11-8-5-2,12-9-6-3)15(16,17)18/h16-18H,4-13H2,1-3H3.
What are the key properties of 2,2-dibutylheptane-1,1,1-triol?
2,2-dibutylheptane-1,1,1-triol has a molecular weight of 260.42 g/mol, XLogP of 3.56, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dibutylheptane-1,1,1-triol is sourced from PubChem (CID 19424783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).