2,2-bis(hydroxymethyl)-8,8-dimethyldecane-1,9,9-triol

C14H30O5 — CID 88650438

IUPAC2,2-bis(hydroxymethyl)-8,8-dimethyldecane-1,9,9-triol
SMILESCC(O)(O)C(C)(C)CCCCCC(CO)(CO)CO
InChIInChI=1S/C14H30O5/c1-12(2,13(3,18)19)7-5-4-6-8-14(9-15,10-16)11-17/h15-19H,4-11H2,1-3H3
InChIKeyBIOVHAQMCFBDDU-UHFFFAOYSA-N
MW278.39 g/mol
LogP0.63
Rot. Bonds10

About 2,2-bis(hydroxymethyl)-8,8-dimethyldecane-1,9,9-triol

2,2-bis(hydroxymethyl)-8,8-dimethyldecane-1,9,9-triol (PubChem CID 88650438) has the molecular formula C14H30O5 and a molecular weight of 278.39 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)-8,8-dimethyldecane-1,9,9-triol.

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)-8,8-dimethyldecane-1,9,9-triol
PubChem CID88650438
Molecular FormulaC14H30O5
Molecular Weight278.39 g/mol
Exact Mass278.21
IUPAC Name2,2-bis(hydroxymethyl)-8,8-dimethyldecane-1,9,9-triol
SMILESCC(O)(O)C(C)(C)CCCCCC(CO)(CO)CO
InChIInChI=1S/C14H30O5/c1-12(2,13(3,18)19)7-5-4-6-8-14(9-15,10-16)11-17/h15-19H,4-11H2,1-3H3
InChIKeyBIOVHAQMCFBDDU-UHFFFAOYSA-N
XLogP0.63
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 50.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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

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2,2-dioctyldecan-1-ol
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2,6-didodecyl-2,6-bis(hydroxymethyl)heptane-1,7-diol
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2-[8-[10-hydroxy-9,9-bis(hydroxymethyl)decoxy]octyl]-2-(hydroxymethyl)propane-1,3-diol
CID 88594791
2,2-bis(hydroxymethyl)pentane-1,5-diol
CID 22166298
2-(hydroxymethyl)-2-non-8-enylpropane-1,3-diol
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2-(aminomethyl)-2-tetradecylpropane-1,3-diol
CID 139977748
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CID 149434403

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)-8,8-dimethyldecane-1,9,9-triol?
The IUPAC name of 2,2-bis(hydroxymethyl)-8,8-dimethyldecane-1,9,9-triol (CID 88650438) is 2,2-bis(hydroxymethyl)-8,8-dimethyldecane-1,9,9-triol.
What is the SMILES notation for 2,2-bis(hydroxymethyl)-8,8-dimethyldecane-1,9,9-triol?
The canonical SMILES for 2,2-bis(hydroxymethyl)-8,8-dimethyldecane-1,9,9-triol is CC(O)(O)C(C)(C)CCCCCC(CO)(CO)CO.
What is the InChIKey of 2,2-bis(hydroxymethyl)-8,8-dimethyldecane-1,9,9-triol?
The InChIKey is BIOVHAQMCFBDDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30O5/c1-12(2,13(3,18)19)7-5-4-6-8-14(9-15,10-16)11-17/h15-19H,4-11H2,1-3H3.
What are the key properties of 2,2-bis(hydroxymethyl)-8,8-dimethyldecane-1,9,9-triol?
2,2-bis(hydroxymethyl)-8,8-dimethyldecane-1,9,9-triol has a molecular weight of 278.39 g/mol, XLogP of 0.63, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)-8,8-dimethyldecane-1,9,9-triol is sourced from PubChem (CID 88650438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).