hexadecyl 1-[1,3-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]propan-2-yl]triazole-4-carboxylate

C34H61N3O8 — CID 102044763

IUPAChexadecyl 1-[1,3-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]propan-2-yl]triazole-4-carboxylate
SMILESCCCCCCCCCCCCCCCCOC(=O)c1cn(C(COCC2COC(C)(C)O2)COCC2COC(C)(C)O2)nn1
InChIInChI=1S/C34H61N3O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-41-32(38)31-21-37(36-35-31)28(22-39-24-29-26-42-33(2,3)44-29)23-40-25-30-27-43-34(4,5)45-30/h21,28-30H,6-20,22-27H2,1-5H3
InChIKeyVWXNIAFJYRNRRY-UHFFFAOYSA-N
MW639.88 g/mol
LogP6.79
Rot. Bonds25

About hexadecyl 1-[1,3-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]propan-2-yl]triazole-4-carboxylate

hexadecyl 1-[1,3-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]propan-2-yl]triazole-4-carboxylate (PubChem CID 102044763) has the molecular formula C34H61N3O8 and a molecular weight of 639.88 g/mol. Its IUPAC name is hexadecyl 1-[1,3-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]propan-2-yl]triazole-4-carboxylate.

Molecular Properties

Compound Namehexadecyl 1-[1,3-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]propan-2-yl]triazole-4-carboxylate
PubChem CID102044763
Molecular FormulaC34H61N3O8
Molecular Weight639.88 g/mol
Exact Mass639.45
IUPAC Namehexadecyl 1-[1,3-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]propan-2-yl]triazole-4-carboxylate
SMILESCCCCCCCCCCCCCCCCOC(=O)c1cn(C(COCC2COC(C)(C)O2)COCC2COC(C)(C)O2)nn1
InChIInChI=1S/C34H61N3O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-41-32(38)31-21-37(36-35-31)28(22-39-24-29-26-42-33(2,3)44-29)23-40-25-30-27-43-34(4,5)45-30/h21,28-30H,6-20,22-27H2,1-5H3
InChIKeyVWXNIAFJYRNRRY-UHFFFAOYSA-N
XLogP6.79
TPSA112.39 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds25
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500639.88
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze hexadecyl 1-[1,3-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]propan-2-yl]triazole-4-carboxylate with MolForge

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Related Compounds

4-[1,3-bis[2,3-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]propoxy]propan-2-yloxymethyl]-1-[1,3-bis(hex-5-enoxy)propan-2-yl]triazole
CID 46175350
1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]octadecan-6-one
CID 56946847
2,2-dimethyl-4-(2-propoxyhexadecoxymethyl)-1,3-dioxolane
CID 622798
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl octanoate
CID 11230661
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl heptacosanoate
CID 71770385
methyl (2S)-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-methylpropanoate
CID 7176363
1-[(2S)-1-hydroxy-3-octadecoxypropan-2-yl]triazole-4-carbonitrile
CID 163584838
octyl 1-benzyltriazole-4-carboxylate
CID 132517584
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate
CID 95162554
(4S)-2,2-dimethyl-4-(octylsulfanyloxymethyl)-1,3-dioxolane
CID 166695399
2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 5-propan-2-yl-1H-pyrazole-3-carboxylate
CID 97018816
4-[[2-butoxy-3-[2-butoxy-3-[2-butoxy-3-(2-butoxy-3-prop-2-enoxypropoxy)propoxy]propoxy]propoxy]methyl]-2,2-dimethyl-1,3-dioxolane
CID 177103576

Frequently Asked Questions

What is the IUPAC name of hexadecyl 1-[1,3-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]propan-2-yl]triazole-4-carboxylate?
The IUPAC name of hexadecyl 1-[1,3-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]propan-2-yl]triazole-4-carboxylate (CID 102044763) is hexadecyl 1-[1,3-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]propan-2-yl]triazole-4-carboxylate.
What is the SMILES notation for hexadecyl 1-[1,3-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]propan-2-yl]triazole-4-carboxylate?
The canonical SMILES for hexadecyl 1-[1,3-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]propan-2-yl]triazole-4-carboxylate is CCCCCCCCCCCCCCCCOC(=O)c1cn(C(COCC2COC(C)(C)O2)COCC2COC(C)(C)O2)nn1.
What is the InChIKey of hexadecyl 1-[1,3-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]propan-2-yl]triazole-4-carboxylate?
The InChIKey is VWXNIAFJYRNRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H61N3O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-41-32(38)31-21-37(36-35-31)28(22-39-24-29-26-42-33(2,3)44-29)23-40-25-30-27-43-34(4,5)45-30/h21,28-30H,6-20,22-27H2,1-5H3.
What are the key properties of hexadecyl 1-[1,3-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]propan-2-yl]triazole-4-carboxylate?
hexadecyl 1-[1,3-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]propan-2-yl]triazole-4-carboxylate has a molecular weight of 639.88 g/mol, XLogP of 6.79, 25 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 1-[1,3-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]propan-2-yl]triazole-4-carboxylate is sourced from PubChem (CID 102044763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).