3-[3-decoxy-2,2-bis(decoxymethyl)propoxy]propan-1-ol

C38H78O5 — CID 142743710

IUPAC3-[3-decoxy-2,2-bis(decoxymethyl)propoxy]propan-1-ol
SMILESCCCCCCCCCCOCC(COCCCO)(COCCCCCCCCCC)COCCCCCCCCCC
InChIInChI=1S/C38H78O5/c1-4-7-10-13-16-19-22-25-30-40-34-38(37-43-33-28-29-39,35-41-31-26-23-20-17-14-11-8-5-2)36-42-32-27-24-21-18-15-12-9-6-3/h39H,4-37H2,1-3H3
InChIKeyHINOTXJEAQIRIK-UHFFFAOYSA-N
MW615.04 g/mol
LogP10.84
Rot. Bonds38

About 3-[3-decoxy-2,2-bis(decoxymethyl)propoxy]propan-1-ol

3-[3-decoxy-2,2-bis(decoxymethyl)propoxy]propan-1-ol (PubChem CID 142743710) has the molecular formula C38H78O5 and a molecular weight of 615.04 g/mol. Its IUPAC name is 3-[3-decoxy-2,2-bis(decoxymethyl)propoxy]propan-1-ol.

Molecular Properties

Compound Name3-[3-decoxy-2,2-bis(decoxymethyl)propoxy]propan-1-ol
PubChem CID142743710
Molecular FormulaC38H78O5
Molecular Weight615.04 g/mol
Exact Mass614.58
IUPAC Name3-[3-decoxy-2,2-bis(decoxymethyl)propoxy]propan-1-ol
SMILESCCCCCCCCCCOCC(COCCCO)(COCCCCCCCCCC)COCCCCCCCCCC
InChIInChI=1S/C38H78O5/c1-4-7-10-13-16-19-22-25-30-40-34-38(37-43-33-28-29-39,35-41-31-26-23-20-17-14-11-8-5-2)36-42-32-27-24-21-18-15-12-9-6-3/h39H,4-37H2,1-3H3
InChIKeyHINOTXJEAQIRIK-UHFFFAOYSA-N
XLogP10.84
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds38
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.04
LogP ≤ 510.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2,2-bis(dodecoxymethyl)-3-(2-hydroxyethoxy)propoxy]ethanol
CID 131740227
6-[3-(3-hydroxypropoxy)-2,2-bis(3-hydroxypropoxymethyl)propoxy]hexan-1-ol
CID 139572770
2-(hydroxymethyl)-2-(tridecoxymethyl)propane-1,3-diol
CID 22035112
5-octoxypentan-1-ol
CID 22407981
9-nonoxynonan-1-ol
CID 57318642
ethane-1,2-diol;1-pentoxyheptane
CID 175114778
4-[4-(4-pentoxybutoxy)butoxy]butan-1-ol
CID 87472391
2-ethyl-2-(octoxymethyl)propane-1,3-diol
CID 11345608
2,2-bis(decoxymethyl)butan-1-ol
CID 71361310
2-heptoxyethanol
CID 23889
2-tetradecoxyethanol
CID 16491
1-butoxybutane;hexadecan-1-ol;octadecan-1-ol
CID 174405744

Frequently Asked Questions

What is the IUPAC name of 3-[3-decoxy-2,2-bis(decoxymethyl)propoxy]propan-1-ol?
The IUPAC name of 3-[3-decoxy-2,2-bis(decoxymethyl)propoxy]propan-1-ol (CID 142743710) is 3-[3-decoxy-2,2-bis(decoxymethyl)propoxy]propan-1-ol.
What is the SMILES notation for 3-[3-decoxy-2,2-bis(decoxymethyl)propoxy]propan-1-ol?
The canonical SMILES for 3-[3-decoxy-2,2-bis(decoxymethyl)propoxy]propan-1-ol is CCCCCCCCCCOCC(COCCCO)(COCCCCCCCCCC)COCCCCCCCCCC.
What is the InChIKey of 3-[3-decoxy-2,2-bis(decoxymethyl)propoxy]propan-1-ol?
The InChIKey is HINOTXJEAQIRIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H78O5/c1-4-7-10-13-16-19-22-25-30-40-34-38(37-43-33-28-29-39,35-41-31-26-23-20-17-14-11-8-5-2)36-42-32-27-24-21-18-15-12-9-6-3/h39H,4-37H2,1-3H3.
What are the key properties of 3-[3-decoxy-2,2-bis(decoxymethyl)propoxy]propan-1-ol?
3-[3-decoxy-2,2-bis(decoxymethyl)propoxy]propan-1-ol has a molecular weight of 615.04 g/mol, XLogP of 10.84, 38 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-decoxy-2,2-bis(decoxymethyl)propoxy]propan-1-ol is sourced from PubChem (CID 142743710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).