1-[2,3-di(tridecoxy)propoxy]tridecane

C42H86O3 — CID 71331054

IUPAC1-[2,3-di(tridecoxy)propoxy]tridecane
SMILESCCCCCCCCCCCCCOCC(COCCCCCCCCCCCCC)OCCCCCCCCCCCCC
InChIInChI=1S/C42H86O3/c1-4-7-10-13-16-19-22-25-28-31-34-37-43-40-42(45-39-36-33-30-27-24-21-18-15-12-9-6-3)41-44-38-35-32-29-26-23-20-17-14-11-8-5-2/h42H,4-41H2,1-3H3
InChIKeyQYQJZIMFZHPLBI-UHFFFAOYSA-N
MW639.15 g/mol
LogP14.34
Rot. Bonds41

About 1-[2,3-di(tridecoxy)propoxy]tridecane

1-[2,3-di(tridecoxy)propoxy]tridecane (PubChem CID 71331054) has the molecular formula C42H86O3 and a molecular weight of 639.15 g/mol. Its IUPAC name is 1-[2,3-di(tridecoxy)propoxy]tridecane.

Molecular Properties

Compound Name1-[2,3-di(tridecoxy)propoxy]tridecane
PubChem CID71331054
Molecular FormulaC42H86O3
Molecular Weight639.15 g/mol
Exact Mass638.66
IUPAC Name1-[2,3-di(tridecoxy)propoxy]tridecane
SMILESCCCCCCCCCCCCCOCC(COCCCCCCCCCCCCC)OCCCCCCCCCCCCC
InChIInChI=1S/C42H86O3/c1-4-7-10-13-16-19-22-25-28-31-34-37-43-40-42(45-39-36-33-30-27-24-21-18-15-12-9-6-3)41-44-38-35-32-29-26-23-20-17-14-11-8-5-2/h42H,4-41H2,1-3H3
InChIKeyQYQJZIMFZHPLBI-UHFFFAOYSA-N
XLogP14.34
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds41
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.15
LogP ≤ 514.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 139785017
1-[2,3-bis(4-bromobutoxy)propoxy]hexadecane
CID 139648498
1-(2-dodecoxydecoxy)dodecane
CID 175347971
1-[(2S)-2-octadecoxypentoxy]octadecane
CID 173435478
2-(1,3-dioctoxypropan-2-yloxy)ethanol
CID 132520295
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-octadecoxy-2-tetradecoxypropan-1-amine
CID 10209091
2-dodecoxy-3-hexadecoxypropan-1-amine
CID 10299682
2-hexadecoxy-3-tetradecoxypropan-1-amine
CID 11827343
1-[1-methoxy-3-(2-methoxyethoxy)propan-2-yl]oxyoctadecane
CID 126614147

Frequently Asked Questions

What is the IUPAC name of 1-[2,3-di(tridecoxy)propoxy]tridecane?
The IUPAC name of 1-[2,3-di(tridecoxy)propoxy]tridecane (CID 71331054) is 1-[2,3-di(tridecoxy)propoxy]tridecane.
What is the SMILES notation for 1-[2,3-di(tridecoxy)propoxy]tridecane?
The canonical SMILES for 1-[2,3-di(tridecoxy)propoxy]tridecane is CCCCCCCCCCCCCOCC(COCCCCCCCCCCCCC)OCCCCCCCCCCCCC.
What is the InChIKey of 1-[2,3-di(tridecoxy)propoxy]tridecane?
The InChIKey is QYQJZIMFZHPLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H86O3/c1-4-7-10-13-16-19-22-25-28-31-34-37-43-40-42(45-39-36-33-30-27-24-21-18-15-12-9-6-3)41-44-38-35-32-29-26-23-20-17-14-11-8-5-2/h42H,4-41H2,1-3H3.
What are the key properties of 1-[2,3-di(tridecoxy)propoxy]tridecane?
1-[2,3-di(tridecoxy)propoxy]tridecane has a molecular weight of 639.15 g/mol, XLogP of 14.34, 41 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,3-di(tridecoxy)propoxy]tridecane is sourced from PubChem (CID 71331054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).