3-hexadecoxy-2-octadecoxypropan-1-ol;phosphane

C37H79O3P — CID 174930808

IUPAC3-hexadecoxy-2-octadecoxypropan-1-ol;phosphane
SMILESCCCCCCCCCCCCCCCCCCOC(CO)COCCCCCCCCCCCCCCCC.P
InChIInChI=1S/C37H76O3.H3P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-40-37(35-38)36-39-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2;/h37-38H,3-36H2,1-2H3;1H3
InChIKeyMRQCHFUASLRBEB-UHFFFAOYSA-N
MW603.01 g/mol
LogP12.18
Rot. Bonds36

About 3-hexadecoxy-2-octadecoxypropan-1-ol;phosphane

3-hexadecoxy-2-octadecoxypropan-1-ol;phosphane (PubChem CID 174930808) has the molecular formula C37H79O3P and a molecular weight of 603.01 g/mol. Its IUPAC name is 3-hexadecoxy-2-octadecoxypropan-1-ol;phosphane.

Molecular Properties

Compound Name3-hexadecoxy-2-octadecoxypropan-1-ol;phosphane
PubChem CID174930808
Molecular FormulaC37H79O3P
Molecular Weight603.01 g/mol
Exact Mass602.58
IUPAC Name3-hexadecoxy-2-octadecoxypropan-1-ol;phosphane
SMILESCCCCCCCCCCCCCCCCCCOC(CO)COCCCCCCCCCCCCCCCC.P
InChIInChI=1S/C37H76O3.H3P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-40-37(35-38)36-39-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2;/h37-38H,3-36H2,1-2H3;1H3
InChIKeyMRQCHFUASLRBEB-UHFFFAOYSA-N
XLogP12.18
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds36
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.01
LogP ≤ 512.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,3-dihexadecoxypropan-1-ol;phosphane
CID 174353548
3-hexadecoxy-2-tetradecoxypropan-1-ol
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
3-(3-hydroxy-2-octadecoxypropoxy)-2-octadecoxypropan-1-ol
CID 25022460
N,N-diethylethanamine;2,3-dihexadecoxypropan-1-ol
CID 172690402
2-(8-(18F)fluorooctoxy)-3-hexadecoxypropan-1-ol
CID 10671023
(2S)-3-methoxy-2-octadecoxypropan-1-ol
CID 22837281
methanesulfonic acid;3-octadecoxy-2-pentoxypropan-1-ol
CID 71325331
1-[2,3-di(octacosoxy)propoxy]octacosane
CID 139785017
1-[2,3-di(tridecoxy)propoxy]tridecane
CID 71331054
2-hexadecoxypropane-1,3-diol
CID 12924931

Frequently Asked Questions

What is the IUPAC name of 3-hexadecoxy-2-octadecoxypropan-1-ol;phosphane?
The IUPAC name of 3-hexadecoxy-2-octadecoxypropan-1-ol;phosphane (CID 174930808) is 3-hexadecoxy-2-octadecoxypropan-1-ol;phosphane.
What is the SMILES notation for 3-hexadecoxy-2-octadecoxypropan-1-ol;phosphane?
The canonical SMILES for 3-hexadecoxy-2-octadecoxypropan-1-ol;phosphane is CCCCCCCCCCCCCCCCCCOC(CO)COCCCCCCCCCCCCCCCC.P.
What is the InChIKey of 3-hexadecoxy-2-octadecoxypropan-1-ol;phosphane?
The InChIKey is MRQCHFUASLRBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H76O3.H3P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-40-37(35-38)36-39-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2;/h37-38H,3-36H2,1-2H3;1H3.
What are the key properties of 3-hexadecoxy-2-octadecoxypropan-1-ol;phosphane?
3-hexadecoxy-2-octadecoxypropan-1-ol;phosphane has a molecular weight of 603.01 g/mol, XLogP of 12.18, 36 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexadecoxy-2-octadecoxypropan-1-ol;phosphane is sourced from PubChem (CID 174930808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).