2-[1-[1-hydroxy-2,2-bis(hydroxymethyl)-4-octyldodecan-3-yl]oxy-2-octyldecyl]-2-(hydroxymethyl)propane-1,3-diol

C44H90O7 — CID 175901565

IUPAC2-[1-[1-hydroxy-2,2-bis(hydroxymethyl)-4-octyldodecan-3-yl]oxy-2-octyldecyl]-2-(hydroxymethyl)propane-1,3-diol
SMILESCCCCCCCCC(CCCCCCCC)C(OC(C(CCCCCCCC)CCCCCCCC)C(CO)(CO)CO)C(CO)(CO)CO
InChIInChI=1S/C44H90O7/c1-5-9-13-17-21-25-29-39(30-26-22-18-14-10-6-2)41(43(33-45,34-46)35-47)51-42(44(36-48,37-49)38-50)40(31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4/h39-42,45-50H,5-38H2,1-4H3
InChIKeyBIKTXSHXAQSRNV-UHFFFAOYSA-N
MW731.20 g/mol
LogP9.90
Rot. Bonds40

About 2-[1-[1-hydroxy-2,2-bis(hydroxymethyl)-4-octyldodecan-3-yl]oxy-2-octyldecyl]-2-(hydroxymethyl)propane-1,3-diol

2-[1-[1-hydroxy-2,2-bis(hydroxymethyl)-4-octyldodecan-3-yl]oxy-2-octyldecyl]-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 175901565) has the molecular formula C44H90O7 and a molecular weight of 731.20 g/mol. Its IUPAC name is 2-[1-[1-hydroxy-2,2-bis(hydroxymethyl)-4-octyldodecan-3-yl]oxy-2-octyldecyl]-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-[1-[1-hydroxy-2,2-bis(hydroxymethyl)-4-octyldodecan-3-yl]oxy-2-octyldecyl]-2-(hydroxymethyl)propane-1,3-diol
PubChem CID175901565
Molecular FormulaC44H90O7
Molecular Weight731.20 g/mol
Exact Mass730.67
IUPAC Name2-[1-[1-hydroxy-2,2-bis(hydroxymethyl)-4-octyldodecan-3-yl]oxy-2-octyldecyl]-2-(hydroxymethyl)propane-1,3-diol
SMILESCCCCCCCCC(CCCCCCCC)C(OC(C(CCCCCCCC)CCCCCCCC)C(CO)(CO)CO)C(CO)(CO)CO
InChIInChI=1S/C44H90O7/c1-5-9-13-17-21-25-29-39(30-26-22-18-14-10-6-2)41(43(33-45,34-46)35-47)51-42(44(36-48,37-49)38-50)40(31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4/h39-42,45-50H,5-38H2,1-4H3
InChIKeyBIKTXSHXAQSRNV-UHFFFAOYSA-N
XLogP9.90
TPSA130.61 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds40
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500731.20
LogP ≤ 59.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-heptadecan-2-yl-2-(hydroxymethyl)propane-1,3-diol
CID 175092551
9,10-dioctylhexacosane
CID 21470284
7,8-dihexylicosane
CID 21490611
2,2-bis(2-hexyldecoxymethyl)propane-1,3-diol
CID 177314961
2,2-bis(hydroxymethyl)hexadecane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite
CID 162048403
8,9-dibutylhexadecane
CID 530025
2-(hydroxymethyl)-2-(tridecoxymethyl)propane-1,3-diol
CID 22035112
2-(hydroxymethyl)-2-(1-pentoxyhexyl)propane-1,3-diol
CID 87525337
2-(hydroxymethyl)-2-(1-phenoxynonyl)propane-1,3-diol
CID 70520234
2-(1-hydroxyhexadecan-2-yloxy)hexadecan-1-ol
CID 87617738
3-octyl-4-propylhexane-1,6-diol
CID 154092864
2-(5-butoxypentyl)-2-(octoxymethyl)propane-1,3-diol
CID 58492091

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-hydroxy-2,2-bis(hydroxymethyl)-4-octyldodecan-3-yl]oxy-2-octyldecyl]-2-(hydroxymethyl)propane-1,3-diol?
The IUPAC name of 2-[1-[1-hydroxy-2,2-bis(hydroxymethyl)-4-octyldodecan-3-yl]oxy-2-octyldecyl]-2-(hydroxymethyl)propane-1,3-diol (CID 175901565) is 2-[1-[1-hydroxy-2,2-bis(hydroxymethyl)-4-octyldodecan-3-yl]oxy-2-octyldecyl]-2-(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for 2-[1-[1-hydroxy-2,2-bis(hydroxymethyl)-4-octyldodecan-3-yl]oxy-2-octyldecyl]-2-(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for 2-[1-[1-hydroxy-2,2-bis(hydroxymethyl)-4-octyldodecan-3-yl]oxy-2-octyldecyl]-2-(hydroxymethyl)propane-1,3-diol is CCCCCCCCC(CCCCCCCC)C(OC(C(CCCCCCCC)CCCCCCCC)C(CO)(CO)CO)C(CO)(CO)CO.
What is the InChIKey of 2-[1-[1-hydroxy-2,2-bis(hydroxymethyl)-4-octyldodecan-3-yl]oxy-2-octyldecyl]-2-(hydroxymethyl)propane-1,3-diol?
The InChIKey is BIKTXSHXAQSRNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H90O7/c1-5-9-13-17-21-25-29-39(30-26-22-18-14-10-6-2)41(43(33-45,34-46)35-47)51-42(44(36-48,37-49)38-50)40(31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4/h39-42,45-50H,5-38H2,1-4H3.
What are the key properties of 2-[1-[1-hydroxy-2,2-bis(hydroxymethyl)-4-octyldodecan-3-yl]oxy-2-octyldecyl]-2-(hydroxymethyl)propane-1,3-diol?
2-[1-[1-hydroxy-2,2-bis(hydroxymethyl)-4-octyldodecan-3-yl]oxy-2-octyldecyl]-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 731.20 g/mol, XLogP of 9.90, 40 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-hydroxy-2,2-bis(hydroxymethyl)-4-octyldodecan-3-yl]oxy-2-octyldecyl]-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 175901565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).