2,6-didodecyl-2,6-bis(hydroxymethyl)heptane-1,7-diol

C33H68O4 — CID 142452979

IUPAC2,6-didodecyl-2,6-bis(hydroxymethyl)heptane-1,7-diol
SMILESCCCCCCCCCCCCC(CO)(CO)CCCC(CO)(CO)CCCCCCCCCCCC
InChIInChI=1S/C33H68O4/c1-3-5-7-9-11-13-15-17-19-21-24-32(28-34,29-35)26-23-27-33(30-36,31-37)25-22-20-18-16-14-12-10-8-6-4-2/h34-37H,3-31H2,1-2H3
InChIKeyPLXVWMWNBBHEKO-UHFFFAOYSA-N
MW528.90 g/mol
LogP8.72
Rot. Bonds30

About 2,6-didodecyl-2,6-bis(hydroxymethyl)heptane-1,7-diol

2,6-didodecyl-2,6-bis(hydroxymethyl)heptane-1,7-diol (PubChem CID 142452979) has the molecular formula C33H68O4 and a molecular weight of 528.90 g/mol. Its IUPAC name is 2,6-didodecyl-2,6-bis(hydroxymethyl)heptane-1,7-diol.

Molecular Properties

Compound Name2,6-didodecyl-2,6-bis(hydroxymethyl)heptane-1,7-diol
PubChem CID142452979
Molecular FormulaC33H68O4
Molecular Weight528.90 g/mol
Exact Mass528.51
IUPAC Name2,6-didodecyl-2,6-bis(hydroxymethyl)heptane-1,7-diol
SMILESCCCCCCCCCCCCC(CO)(CO)CCCC(CO)(CO)CCCCCCCCCCCC
InChIInChI=1S/C33H68O4/c1-3-5-7-9-11-13-15-17-19-21-24-32(28-34,29-35)26-23-27-33(30-36,31-37)25-22-20-18-16-14-12-10-8-6-4-2/h34-37H,3-31H2,1-2H3
InChIKeyPLXVWMWNBBHEKO-UHFFFAOYSA-N
XLogP8.72
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.90
LogP ≤ 58.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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2,2-dibutylpropane-1,3-diol;2,2-dipropylpropane-1,3-diol
CID 159748951
6,6-dipentylpentadecane
CID 152650171
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Frequently Asked Questions

What is the IUPAC name of 2,6-didodecyl-2,6-bis(hydroxymethyl)heptane-1,7-diol?
The IUPAC name of 2,6-didodecyl-2,6-bis(hydroxymethyl)heptane-1,7-diol (CID 142452979) is 2,6-didodecyl-2,6-bis(hydroxymethyl)heptane-1,7-diol.
What is the SMILES notation for 2,6-didodecyl-2,6-bis(hydroxymethyl)heptane-1,7-diol?
The canonical SMILES for 2,6-didodecyl-2,6-bis(hydroxymethyl)heptane-1,7-diol is CCCCCCCCCCCCC(CO)(CO)CCCC(CO)(CO)CCCCCCCCCCCC.
What is the InChIKey of 2,6-didodecyl-2,6-bis(hydroxymethyl)heptane-1,7-diol?
The InChIKey is PLXVWMWNBBHEKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H68O4/c1-3-5-7-9-11-13-15-17-19-21-24-32(28-34,29-35)26-23-27-33(30-36,31-37)25-22-20-18-16-14-12-10-8-6-4-2/h34-37H,3-31H2,1-2H3.
What are the key properties of 2,6-didodecyl-2,6-bis(hydroxymethyl)heptane-1,7-diol?
2,6-didodecyl-2,6-bis(hydroxymethyl)heptane-1,7-diol has a molecular weight of 528.90 g/mol, XLogP of 8.72, 30 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-didodecyl-2,6-bis(hydroxymethyl)heptane-1,7-diol is sourced from PubChem (CID 142452979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).