2-(hexadecoxymethyl)henicos-4-yn-1-ol

C38H74O2 — CID 19764322

IUPAC2-(hexadecoxymethyl)henicos-4-yn-1-ol
SMILESCCCCCCCCCCCCCCCCC#CCC(CO)COCCCCCCCCCCCCCCCC
InChIInChI=1S/C38H74O2/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-38(36-39)37-40-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h38-39H,3-29,31,33-37H2,1-2H3
InChIKeyASMYGHTVNFPOKM-UHFFFAOYSA-N
MW563.01 g/mol
LogP12.36
Rot. Bonds33

About 2-(hexadecoxymethyl)henicos-4-yn-1-ol

2-(hexadecoxymethyl)henicos-4-yn-1-ol (PubChem CID 19764322) has the molecular formula C38H74O2 and a molecular weight of 563.01 g/mol. Its IUPAC name is 2-(hexadecoxymethyl)henicos-4-yn-1-ol.

Molecular Properties

Compound Name2-(hexadecoxymethyl)henicos-4-yn-1-ol
PubChem CID19764322
Molecular FormulaC38H74O2
Molecular Weight563.01 g/mol
Exact Mass562.57
IUPAC Name2-(hexadecoxymethyl)henicos-4-yn-1-ol
SMILESCCCCCCCCCCCCCCCCC#CCC(CO)COCCCCCCCCCCCCCCCC
InChIInChI=1S/C38H74O2/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-38(36-39)37-40-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h38-39H,3-29,31,33-37H2,1-2H3
InChIKeyASMYGHTVNFPOKM-UHFFFAOYSA-N
XLogP12.36
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds33
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.01
LogP ≤ 512.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(decoxymethyl)propane-1,3-diol
CID 138675067
(2R)-2-(hexadecoxymethyl)butan-1-ol
CID 134215286
2-(fluoromethyl)-3-hexadecoxypropan-1-ol
CID 21299142
2-(butoxymethyl)butan-1-ol
CID 20660357
1-(2-ethylbutoxy)decane
CID 22002893
hexadec-2-yn-1-ol
CID 11010038
octadec-2-yn-1-ol
CID 2825194
(2S)-3-octadecoxypropane-1,2-diol
CID 10860876
2-aminodec-4-yn-1-ol
CID 170893246
2-methyl-3-undecoxypropan-1-ol
CID 138675065
9-(tetradecoxymethyl)nonadecane
CID 142746550
(2S)-1-octoxypropan-2-ol
CID 55250295

Frequently Asked Questions

What is the IUPAC name of 2-(hexadecoxymethyl)henicos-4-yn-1-ol?
The IUPAC name of 2-(hexadecoxymethyl)henicos-4-yn-1-ol (CID 19764322) is 2-(hexadecoxymethyl)henicos-4-yn-1-ol.
What is the SMILES notation for 2-(hexadecoxymethyl)henicos-4-yn-1-ol?
The canonical SMILES for 2-(hexadecoxymethyl)henicos-4-yn-1-ol is CCCCCCCCCCCCCCCCC#CCC(CO)COCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-(hexadecoxymethyl)henicos-4-yn-1-ol?
The InChIKey is ASMYGHTVNFPOKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H74O2/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-38(36-39)37-40-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h38-39H,3-29,31,33-37H2,1-2H3.
What are the key properties of 2-(hexadecoxymethyl)henicos-4-yn-1-ol?
2-(hexadecoxymethyl)henicos-4-yn-1-ol has a molecular weight of 563.01 g/mol, XLogP of 12.36, 33 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hexadecoxymethyl)henicos-4-yn-1-ol is sourced from PubChem (CID 19764322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).