4-but-1-enoxy-3,3-diethoxy-4-propyldodecane

C23H46O3 — CID 151121603

IUPAC4-but-1-enoxy-3,3-diethoxy-4-propyldodecane
SMILESCCC=COC(CCC)(CCCCCCCC)C(CC)(OCC)OCC
InChIInChI=1S/C23H46O3/c1-7-13-15-16-17-18-20-22(19-9-3,26-21-14-8-2)23(10-4,24-11-5)25-12-6/h14,21H,7-13,15-20H2,1-6H3
InChIKeyMSHPNZLQRACVOA-UHFFFAOYSA-N
MW370.62 g/mol
LogP7.40
Rot. Bonds18

About 4-but-1-enoxy-3,3-diethoxy-4-propyldodecane

4-but-1-enoxy-3,3-diethoxy-4-propyldodecane (PubChem CID 151121603) has the molecular formula C23H46O3 and a molecular weight of 370.62 g/mol. Its IUPAC name is 4-but-1-enoxy-3,3-diethoxy-4-propyldodecane.

Molecular Properties

Compound Name4-but-1-enoxy-3,3-diethoxy-4-propyldodecane
PubChem CID151121603
Molecular FormulaC23H46O3
Molecular Weight370.62 g/mol
Exact Mass370.34
IUPAC Name4-but-1-enoxy-3,3-diethoxy-4-propyldodecane
SMILESCCC=COC(CCC)(CCCCCCCC)C(CC)(OCC)OCC
InChIInChI=1S/C23H46O3/c1-7-13-15-16-17-18-20-22(19-9-3,26-21-14-8-2)23(10-4,24-11-5)25-12-6/h14,21H,7-13,15-20H2,1-6H3
InChIKeyMSHPNZLQRACVOA-UHFFFAOYSA-N
XLogP7.40
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.62
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-but-1-enoxy-2,2-diethoxyundecane
CID 151268806
2,2-diethoxynonane
CID 89439020
2-ethoxy-2-methylundecane
CID 150956805
4-propyl-4-(triethoxymethyl)dodecane
CID 151365628
4-(triethoxymethyl)dodecan-4-ol
CID 151198690
4-(1,1-dimethoxyethyl)-4-methoxydodecane
CID 151569502
ruthenium;1,1,1-triethoxydecane
CID 157324278
3,3-diethoxyoctane
CID 89440562
1-[(E)-but-1-enoxy]heptane
CID 5366295
2,2-dimethoxyundecane;1-propoxybut-1-ene
CID 158397642
5-ethenyl-5-ethoxytetradecane
CID 172806244
3-ethoxy-3-methyldodec-1-ene
CID 160659750

Frequently Asked Questions

What is the IUPAC name of 4-but-1-enoxy-3,3-diethoxy-4-propyldodecane?
The IUPAC name of 4-but-1-enoxy-3,3-diethoxy-4-propyldodecane (CID 151121603) is 4-but-1-enoxy-3,3-diethoxy-4-propyldodecane.
What is the SMILES notation for 4-but-1-enoxy-3,3-diethoxy-4-propyldodecane?
The canonical SMILES for 4-but-1-enoxy-3,3-diethoxy-4-propyldodecane is CCC=COC(CCC)(CCCCCCCC)C(CC)(OCC)OCC.
What is the InChIKey of 4-but-1-enoxy-3,3-diethoxy-4-propyldodecane?
The InChIKey is MSHPNZLQRACVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46O3/c1-7-13-15-16-17-18-20-22(19-9-3,26-21-14-8-2)23(10-4,24-11-5)25-12-6/h14,21H,7-13,15-20H2,1-6H3.
What are the key properties of 4-but-1-enoxy-3,3-diethoxy-4-propyldodecane?
4-but-1-enoxy-3,3-diethoxy-4-propyldodecane has a molecular weight of 370.62 g/mol, XLogP of 7.40, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-1-enoxy-3,3-diethoxy-4-propyldodecane is sourced from PubChem (CID 151121603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).