2,2-dimethoxyundecane;1-propoxybut-1-ene

C20H42O3 — CID 158397642

IUPAC2,2-dimethoxyundecane;1-propoxybut-1-ene
SMILESCCC=COCCC.CCCCCCCCCC(C)(OC)OC
InChIInChI=1S/C13H28O2.C7H14O/c1-5-6-7-8-9-10-11-12-13(2,14-3)15-4;1-3-5-7-8-6-4-2/h5-12H2,1-4H3;5,7H,3-4,6H2,1-2H3
InChIKeyGXSAUTHQODUXDI-UHFFFAOYSA-N
MW330.55 g/mol
LogP6.47
Rot. Bonds14

About 2,2-dimethoxyundecane;1-propoxybut-1-ene

2,2-dimethoxyundecane;1-propoxybut-1-ene (PubChem CID 158397642) has the molecular formula C20H42O3 and a molecular weight of 330.55 g/mol. Its IUPAC name is 2,2-dimethoxyundecane;1-propoxybut-1-ene.

Molecular Properties

Compound Name2,2-dimethoxyundecane;1-propoxybut-1-ene
PubChem CID158397642
Molecular FormulaC20H42O3
Molecular Weight330.55 g/mol
Exact Mass330.31
IUPAC Name2,2-dimethoxyundecane;1-propoxybut-1-ene
SMILESCCC=COCCC.CCCCCCCCCC(C)(OC)OC
InChIInChI=1S/C13H28O2.C7H14O/c1-5-6-7-8-9-10-11-12-13(2,14-3)15-4;1-3-5-7-8-6-4-2/h5-12H2,1-4H3;5,7H,3-4,6H2,1-2H3
InChIKeyGXSAUTHQODUXDI-UHFFFAOYSA-N
XLogP6.47
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.55
LogP ≤ 56.47
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-[(E)-but-1-enoxy]heptane
CID 5366295
2,2-dipropoxyoctane
CID 89440090
1-[(E)-but-1-enoxy]butane
CID 5364928
6,6-dimethoxyheptyl-dimethyl-octadecylazanium
CID 54467636
5-(1,1-dimethoxyethyl)-5-ethyltridec-3-ene
CID 151382916
1,1,1-trimethoxy-2,2-dimethyldecane
CID 150575533
1-but-1-enoxy-2,2-diethoxyundecane
CID 151268806
1,4-bis[(E)-but-1-enoxy]butane
CID 22051874
2,2-diethoxynonane
CID 89439020
1-but-1-enoxy-4-[tris[(2-methylpropan-2-yl)oxy]methyl]dodecane
CID 150019629
1-(2-methoxyethoxy)but-1-ene
CID 54192618
1-but-1-enoxy-4-(triethoxymethyl)dodecane;1-prop-1-enoxy-4-(trimethoxymethyl)dodecane
CID 162010772

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethoxyundecane;1-propoxybut-1-ene?
The IUPAC name of 2,2-dimethoxyundecane;1-propoxybut-1-ene (CID 158397642) is 2,2-dimethoxyundecane;1-propoxybut-1-ene.
What is the SMILES notation for 2,2-dimethoxyundecane;1-propoxybut-1-ene?
The canonical SMILES for 2,2-dimethoxyundecane;1-propoxybut-1-ene is CCC=COCCC.CCCCCCCCCC(C)(OC)OC.
What is the InChIKey of 2,2-dimethoxyundecane;1-propoxybut-1-ene?
The InChIKey is GXSAUTHQODUXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O2.C7H14O/c1-5-6-7-8-9-10-11-12-13(2,14-3)15-4;1-3-5-7-8-6-4-2/h5-12H2,1-4H3;5,7H,3-4,6H2,1-2H3.
What are the key properties of 2,2-dimethoxyundecane;1-propoxybut-1-ene?
2,2-dimethoxyundecane;1-propoxybut-1-ene has a molecular weight of 330.55 g/mol, XLogP of 6.47, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethoxyundecane;1-propoxybut-1-ene is sourced from PubChem (CID 158397642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).