2-(5-butoxypentyl)-2-(octoxymethyl)propane-1,3-diol

C21H44O4 — CID 58492091

IUPAC2-(5-butoxypentyl)-2-(octoxymethyl)propane-1,3-diol
SMILESCCCCCCCCOCC(CO)(CO)CCCCCOCCCC
InChIInChI=1S/C21H44O4/c1-3-5-7-8-9-12-17-25-20-21(18-22,19-23)14-11-10-13-16-24-15-6-4-2/h22-23H,3-20H2,1-2H3
InChIKeyGMZMINOQBPECEM-UHFFFAOYSA-N
MW360.58 g/mol
LogP4.71
Rot. Bonds20

About 2-(5-butoxypentyl)-2-(octoxymethyl)propane-1,3-diol

2-(5-butoxypentyl)-2-(octoxymethyl)propane-1,3-diol (PubChem CID 58492091) has the molecular formula C21H44O4 and a molecular weight of 360.58 g/mol. Its IUPAC name is 2-(5-butoxypentyl)-2-(octoxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-(5-butoxypentyl)-2-(octoxymethyl)propane-1,3-diol
PubChem CID58492091
Molecular FormulaC21H44O4
Molecular Weight360.58 g/mol
Exact Mass360.32
IUPAC Name2-(5-butoxypentyl)-2-(octoxymethyl)propane-1,3-diol
SMILESCCCCCCCCOCC(CO)(CO)CCCCCOCCCC
InChIInChI=1S/C21H44O4/c1-3-5-7-8-9-12-17-25-20-21(18-22,19-23)14-11-10-13-16-24-15-6-4-2/h22-23H,3-20H2,1-2H3
InChIKeyGMZMINOQBPECEM-UHFFFAOYSA-N
XLogP4.71
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.58
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(hydroxymethyl)-2-(tridecoxymethyl)propane-1,3-diol
CID 22035112
2-ethyl-2-(octoxymethyl)propane-1,3-diol
CID 11345608
2,2-bis(decoxymethyl)butan-1-ol
CID 71361310
2-(3-aminopropoxymethyl)-2-butylpropane-1,3-diol
CID 135255825
2-[8-[10-hydroxy-9,9-bis(hydroxymethyl)decoxy]octyl]-2-(hydroxymethyl)propane-1,3-diol
CID 88594791
1-decoxy-2,2-bis(iodomethyl)-8-pentoxyoctane
CID 58491994
2-(5-butoxypentyl)-N,N,N',N'-tetramethyl-2-(octoxymethyl)propane-1,3-diamine
CID 58492058
2-[[2-[[2-[[2-(dodecoxymethyl)-3-methoxy-2-(methoxymethyl)propoxy]methyl]-3-methoxy-2-(methoxymethyl)propoxy]methyl]-3-methoxy-2-(methoxymethyl)propoxy]methyl]-3-methoxy-2-(methoxymethyl)propan-1-ol
CID 170388026
3-[3-decoxy-2,2-bis(decoxymethyl)propoxy]propan-1-ol
CID 142743710
2-[2,2-bis(dodecoxymethyl)-3-(2-hydroxyethoxy)propoxy]ethanol
CID 131740227
2,2-dioctyldecan-1-ol
CID 87374856
2,2-di(undecyl)tridecan-1-ol
CID 176610401

Frequently Asked Questions

What is the IUPAC name of 2-(5-butoxypentyl)-2-(octoxymethyl)propane-1,3-diol?
The IUPAC name of 2-(5-butoxypentyl)-2-(octoxymethyl)propane-1,3-diol (CID 58492091) is 2-(5-butoxypentyl)-2-(octoxymethyl)propane-1,3-diol.
What is the SMILES notation for 2-(5-butoxypentyl)-2-(octoxymethyl)propane-1,3-diol?
The canonical SMILES for 2-(5-butoxypentyl)-2-(octoxymethyl)propane-1,3-diol is CCCCCCCCOCC(CO)(CO)CCCCCOCCCC.
What is the InChIKey of 2-(5-butoxypentyl)-2-(octoxymethyl)propane-1,3-diol?
The InChIKey is GMZMINOQBPECEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44O4/c1-3-5-7-8-9-12-17-25-20-21(18-22,19-23)14-11-10-13-16-24-15-6-4-2/h22-23H,3-20H2,1-2H3.
What are the key properties of 2-(5-butoxypentyl)-2-(octoxymethyl)propane-1,3-diol?
2-(5-butoxypentyl)-2-(octoxymethyl)propane-1,3-diol has a molecular weight of 360.58 g/mol, XLogP of 4.71, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-butoxypentyl)-2-(octoxymethyl)propane-1,3-diol is sourced from PubChem (CID 58492091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).