2-[1-butoxy-3-(1-butoxy-3-hydroxypropan-2-yl)oxypropan-2-yl]oxypropane-1,3-diol

C17H36O7 — CID 172513844

IUPAC2-[1-butoxy-3-(1-butoxy-3-hydroxypropan-2-yl)oxypropan-2-yl]oxypropane-1,3-diol
SMILESCCCCOCC(CO)OCC(COCCCC)OC(CO)CO
InChIInChI=1S/C17H36O7/c1-3-5-7-21-12-16(11-20)23-14-17(13-22-8-6-4-2)24-15(9-18)10-19/h15-20H,3-14H2,1-2H3
InChIKeyYVPOJWNXFUVMFV-UHFFFAOYSA-N
MW352.47 g/mol
LogP0.74
Rot. Bonds18

About 2-[1-butoxy-3-(1-butoxy-3-hydroxypropan-2-yl)oxypropan-2-yl]oxypropane-1,3-diol

2-[1-butoxy-3-(1-butoxy-3-hydroxypropan-2-yl)oxypropan-2-yl]oxypropane-1,3-diol (PubChem CID 172513844) has the molecular formula C17H36O7 and a molecular weight of 352.47 g/mol. Its IUPAC name is 2-[1-butoxy-3-(1-butoxy-3-hydroxypropan-2-yl)oxypropan-2-yl]oxypropane-1,3-diol.

Molecular Properties

Compound Name2-[1-butoxy-3-(1-butoxy-3-hydroxypropan-2-yl)oxypropan-2-yl]oxypropane-1,3-diol
PubChem CID172513844
Molecular FormulaC17H36O7
Molecular Weight352.47 g/mol
Exact Mass352.25
IUPAC Name2-[1-butoxy-3-(1-butoxy-3-hydroxypropan-2-yl)oxypropan-2-yl]oxypropane-1,3-diol
SMILESCCCCOCC(CO)OCC(COCCCC)OC(CO)CO
InChIInChI=1S/C17H36O7/c1-3-5-7-21-12-16(11-20)23-14-17(13-22-8-6-4-2)24-15(9-18)10-19/h15-20H,3-14H2,1-2H3
InChIKeyYVPOJWNXFUVMFV-UHFFFAOYSA-N
XLogP0.74
TPSA97.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 57128111
(2S)-2-decoxy-3-[20-[(2S)-2-decoxy-3-hydroxypropoxy]icosoxy]propan-1-ol
CID 100932836
(2R)-3-hexadecoxy-2-octoxypropan-1-ol
CID 87800892
(2S)-2-(2-methylpropoxy)-3-octadecoxypropan-1-ol
CID 163881476
2,3-dihexadecoxypropan-1-ol;phosphane
CID 174353548
3-hexadecoxy-2-octadecoxypropan-1-ol;phosphane
CID 174930808
3-(1-hydroxy-3-octoxypropan-2-yl)oxypropane-1,2-diol
CID 86103535
2-[3-[2-[1-[3-hydroxy-2-(1-hydroxy-3-propoxypropan-2-yl)oxypropoxy]-3-(3-hydroxy-2-methoxypropoxy)propan-2-yl]oxy-3-(3-hydroxy-2-methoxypropoxy)propoxy]-2-[1-(1-hydroxy-3-methoxypropan-2-yl)oxy-3-propan-2-yloxypropan-2-yl]oxypropoxy]-3-methoxypropan-1-ol
CID 155655122
3-(3-hydroxy-2-octadecoxypropoxy)-2-octadecoxypropan-1-ol
CID 25022460
(2S)-2-hydroperoxy-3-pentoxypropan-1-ol
CID 87237647
N,N-diethylethanamine;2,3-dihexadecoxypropan-1-ol
CID 172690402
2-(8-(18F)fluorooctoxy)-3-hexadecoxypropan-1-ol
CID 10671023

Frequently Asked Questions

What is the IUPAC name of 2-[1-butoxy-3-(1-butoxy-3-hydroxypropan-2-yl)oxypropan-2-yl]oxypropane-1,3-diol?
The IUPAC name of 2-[1-butoxy-3-(1-butoxy-3-hydroxypropan-2-yl)oxypropan-2-yl]oxypropane-1,3-diol (CID 172513844) is 2-[1-butoxy-3-(1-butoxy-3-hydroxypropan-2-yl)oxypropan-2-yl]oxypropane-1,3-diol.
What is the SMILES notation for 2-[1-butoxy-3-(1-butoxy-3-hydroxypropan-2-yl)oxypropan-2-yl]oxypropane-1,3-diol?
The canonical SMILES for 2-[1-butoxy-3-(1-butoxy-3-hydroxypropan-2-yl)oxypropan-2-yl]oxypropane-1,3-diol is CCCCOCC(CO)OCC(COCCCC)OC(CO)CO.
What is the InChIKey of 2-[1-butoxy-3-(1-butoxy-3-hydroxypropan-2-yl)oxypropan-2-yl]oxypropane-1,3-diol?
The InChIKey is YVPOJWNXFUVMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36O7/c1-3-5-7-21-12-16(11-20)23-14-17(13-22-8-6-4-2)24-15(9-18)10-19/h15-20H,3-14H2,1-2H3.
What are the key properties of 2-[1-butoxy-3-(1-butoxy-3-hydroxypropan-2-yl)oxypropan-2-yl]oxypropane-1,3-diol?
2-[1-butoxy-3-(1-butoxy-3-hydroxypropan-2-yl)oxypropan-2-yl]oxypropane-1,3-diol has a molecular weight of 352.47 g/mol, XLogP of 0.74, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-butoxy-3-(1-butoxy-3-hydroxypropan-2-yl)oxypropan-2-yl]oxypropane-1,3-diol is sourced from PubChem (CID 172513844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).