2,2-bis(hydroxymethyl)-3-nonadecan-10-yl-4-nonyltridecane-1,3-diol

C43H88O4 — CID 142633562

IUPAC2,2-bis(hydroxymethyl)-3-nonadecan-10-yl-4-nonyltridecane-1,3-diol
SMILESCCCCCCCCCC(CCCCCCCCC)C(O)(C(CCCCCCCCC)CCCCCCCCC)C(CO)(CO)CO
InChIInChI=1S/C43H88O4/c1-5-9-13-17-21-25-29-33-40(34-30-26-22-18-14-10-6-2)43(47,42(37-44,38-45)39-46)41(35-31-27-23-19-15-11-7-3)36-32-28-24-20-16-12-8-4/h40-41,44-47H,5-39H2,1-4H3
InChIKeyPDPZQCJCRZXRFV-UHFFFAOYSA-N
MW669.17 g/mol
LogP12.48
Rot. Bonds38

About 2,2-bis(hydroxymethyl)-3-nonadecan-10-yl-4-nonyltridecane-1,3-diol

2,2-bis(hydroxymethyl)-3-nonadecan-10-yl-4-nonyltridecane-1,3-diol (PubChem CID 142633562) has the molecular formula C43H88O4 and a molecular weight of 669.17 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)-3-nonadecan-10-yl-4-nonyltridecane-1,3-diol.

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)-3-nonadecan-10-yl-4-nonyltridecane-1,3-diol
PubChem CID142633562
Molecular FormulaC43H88O4
Molecular Weight669.17 g/mol
Exact Mass668.67
IUPAC Name2,2-bis(hydroxymethyl)-3-nonadecan-10-yl-4-nonyltridecane-1,3-diol
SMILESCCCCCCCCCC(CCCCCCCCC)C(O)(C(CCCCCCCCC)CCCCCCCCC)C(CO)(CO)CO
InChIInChI=1S/C43H88O4/c1-5-9-13-17-21-25-29-33-40(34-30-26-22-18-14-10-6-2)43(47,42(37-44,38-45)39-46)41(35-31-27-23-19-15-11-7-3)36-32-28-24-20-16-12-8-4/h40-41,44-47H,5-39H2,1-4H3
InChIKeyPDPZQCJCRZXRFV-UHFFFAOYSA-N
XLogP12.48
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds38
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.17
LogP ≤ 512.48
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

(2R)-3-hexyl-2-methyldecane-1,2-diol
CID 135254378
2-hexyl-3-methylbutane-1,3-diol
CID 174875016
9-butyl-10-pentyloctadecan-9-ol
CID 90871150
5,6-dibutyldodecan-5-ol
CID 91807952
4-ethylundecane-3,3-diol
CID 156789030
3-ethyl-4-pentyldodecan-3-ol
CID 91804160
2-butyltetradecane-1,2-diol
CID 88924076
4-heptyl-2-methyl-3-propan-2-yldocosan-3-ol
CID 150620185
3-ethyl-2-methylundecan-2-ol
CID 91236413
4-hexyl-2-methyl-3-propan-2-yldodecan-3-ol
CID 170161295
5-propyldecane-4,4-diol
CID 156789084
10-butyl-9-octyloctadecan-9-ol
CID 91405283

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)-3-nonadecan-10-yl-4-nonyltridecane-1,3-diol?
The IUPAC name of 2,2-bis(hydroxymethyl)-3-nonadecan-10-yl-4-nonyltridecane-1,3-diol (CID 142633562) is 2,2-bis(hydroxymethyl)-3-nonadecan-10-yl-4-nonyltridecane-1,3-diol.
What is the SMILES notation for 2,2-bis(hydroxymethyl)-3-nonadecan-10-yl-4-nonyltridecane-1,3-diol?
The canonical SMILES for 2,2-bis(hydroxymethyl)-3-nonadecan-10-yl-4-nonyltridecane-1,3-diol is CCCCCCCCCC(CCCCCCCCC)C(O)(C(CCCCCCCCC)CCCCCCCCC)C(CO)(CO)CO.
What is the InChIKey of 2,2-bis(hydroxymethyl)-3-nonadecan-10-yl-4-nonyltridecane-1,3-diol?
The InChIKey is PDPZQCJCRZXRFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H88O4/c1-5-9-13-17-21-25-29-33-40(34-30-26-22-18-14-10-6-2)43(47,42(37-44,38-45)39-46)41(35-31-27-23-19-15-11-7-3)36-32-28-24-20-16-12-8-4/h40-41,44-47H,5-39H2,1-4H3.
What are the key properties of 2,2-bis(hydroxymethyl)-3-nonadecan-10-yl-4-nonyltridecane-1,3-diol?
2,2-bis(hydroxymethyl)-3-nonadecan-10-yl-4-nonyltridecane-1,3-diol has a molecular weight of 669.17 g/mol, XLogP of 12.48, 38 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)-3-nonadecan-10-yl-4-nonyltridecane-1,3-diol is sourced from PubChem (CID 142633562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).