bis(butane-1,4-diol);hexane-1,2,3,4,5,6-hexol

C14H34O10 — CID 134284042

IUPACbis(butane-1,4-diol);hexane-1,2,3,4,5,6-hexol
SMILESOCC(O)C(O)C(O)C(O)CO.OCCCCO.OCCCCO
InChIInChI=1S/C6H14O6.2C4H10O2/c7-1-3(9)5(11)6(12)4(10)2-8;2*5-3-1-2-4-6/h3-12H,1-2H2;2*5-6H,1-4H2
InChIKeyFQJSGRGZFJMSNC-UHFFFAOYSA-N
MW362.42 g/mol
LogP-4.08
Rot. Bonds11

About bis(butane-1,4-diol);hexane-1,2,3,4,5,6-hexol

bis(butane-1,4-diol);hexane-1,2,3,4,5,6-hexol (PubChem CID 134284042) has the molecular formula C14H34O10 and a molecular weight of 362.42 g/mol. Its IUPAC name is bis(butane-1,4-diol);hexane-1,2,3,4,5,6-hexol.

Molecular Properties

Compound Namebis(butane-1,4-diol);hexane-1,2,3,4,5,6-hexol
PubChem CID134284042
Molecular FormulaC14H34O10
Molecular Weight362.42 g/mol
Exact Mass362.22
IUPAC Namebis(butane-1,4-diol);hexane-1,2,3,4,5,6-hexol
SMILESOCC(O)C(O)C(O)C(O)CO.OCCCCO.OCCCCO
InChIInChI=1S/C6H14O6.2C4H10O2/c7-1-3(9)5(11)6(12)4(10)2-8;2*5-3-1-2-4-6/h3-12H,1-2H2;2*5-6H,1-4H2
InChIKeyFQJSGRGZFJMSNC-UHFFFAOYSA-N
XLogP-4.08
TPSA202.30 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.42
LogP ≤ 5-4.08
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze bis(butane-1,4-diol);hexane-1,2,3,4,5,6-hexol with MolForge

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Related Compounds

(2S,3S,4S,5S)-hexane-1,2,3,4,5,6-hexol;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 135394797
(2R,5S)-hexane-1,2,3,4,5,6-hexol
CID 88909362
(2R,3S,4S,5R)-hexane-1,2,3,4,5,6-hexol;(2R,3S,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 87912891
hexane-1,2,3,4,5,6-hexol;octacosan-1-ol
CID 174529828
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;iron
CID 173421469
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;methane
CID 155195650
CID 87266813
CID 87266813
(3R,5R,6R)-heptane-1,2,3,4,5,6,7-heptol
CID 87483282
CID 158428296
CID 158428296
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;zinc
CID 88619828
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;methane
CID 159810925
heptane-1,2,3,4,5,7-hexol
CID 88922638

Frequently Asked Questions

What is the IUPAC name of bis(butane-1,4-diol);hexane-1,2,3,4,5,6-hexol?
The IUPAC name of bis(butane-1,4-diol);hexane-1,2,3,4,5,6-hexol (CID 134284042) is bis(butane-1,4-diol);hexane-1,2,3,4,5,6-hexol.
What is the SMILES notation for bis(butane-1,4-diol);hexane-1,2,3,4,5,6-hexol?
The canonical SMILES for bis(butane-1,4-diol);hexane-1,2,3,4,5,6-hexol is OCC(O)C(O)C(O)C(O)CO.OCCCCO.OCCCCO.
What is the InChIKey of bis(butane-1,4-diol);hexane-1,2,3,4,5,6-hexol?
The InChIKey is FQJSGRGZFJMSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O6.2C4H10O2/c7-1-3(9)5(11)6(12)4(10)2-8;2*5-3-1-2-4-6/h3-12H,1-2H2;2*5-6H,1-4H2.
What are the key properties of bis(butane-1,4-diol);hexane-1,2,3,4,5,6-hexol?
bis(butane-1,4-diol);hexane-1,2,3,4,5,6-hexol has a molecular weight of 362.42 g/mol, XLogP of -4.08, 11 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(butane-1,4-diol);hexane-1,2,3,4,5,6-hexol is sourced from PubChem (CID 134284042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).