1-but-1-enoxy-4-(1,1-diethoxyethyl)dodecane

C22H44O3 — CID 150842690

IUPAC1-but-1-enoxy-4-(1,1-diethoxyethyl)dodecane
SMILESCCC=COCCCC(CCCCCCCC)C(C)(OCC)OCC
InChIInChI=1S/C22H44O3/c1-6-10-12-13-14-15-17-21(18-16-20-23-19-11-7-2)22(5,24-8-3)25-9-4/h11,19,21H,6-10,12-18,20H2,1-5H3
InChIKeyKOIGTNYADMQQMS-UHFFFAOYSA-N
MW356.59 g/mol
LogP6.86
Rot. Bonds18

About 1-but-1-enoxy-4-(1,1-diethoxyethyl)dodecane

1-but-1-enoxy-4-(1,1-diethoxyethyl)dodecane (PubChem CID 150842690) has the molecular formula C22H44O3 and a molecular weight of 356.59 g/mol. Its IUPAC name is 1-but-1-enoxy-4-(1,1-diethoxyethyl)dodecane.

Molecular Properties

Compound Name1-but-1-enoxy-4-(1,1-diethoxyethyl)dodecane
PubChem CID150842690
Molecular FormulaC22H44O3
Molecular Weight356.59 g/mol
Exact Mass356.33
IUPAC Name1-but-1-enoxy-4-(1,1-diethoxyethyl)dodecane
SMILESCCC=COCCCC(CCCCCCCC)C(C)(OCC)OCC
InChIInChI=1S/C22H44O3/c1-6-10-12-13-14-15-17-21(18-16-20-23-19-11-7-2)22(5,24-8-3)25-9-4/h11,19,21H,6-10,12-18,20H2,1-5H3
InChIKeyKOIGTNYADMQQMS-UHFFFAOYSA-N
XLogP6.86
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.59
LogP ≤ 56.86
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

(2R,6S,8S)-2-butyl-3-methyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecane
CID 59456473
2,2-Dimethyl-4-(5,9,13-trimethyltetradecyl)-1,3-dioxole
CID 141426026
4-[1,1-Bis(methylperoxy)ethyl]-1-but-1-enoxydodecane
CID 149638291
(6R)-6-(tributoxymethyl)tetradec-1-ene
CID 149667353
6-(Tributoxymethyl)tetradec-1-ene
CID 149667354
1-But-1-enoxy-4-(1,1-dibutoxyethyl)dodecane
CID 149669483
5-(3-But-1-enoxypropyl)-4,4-dimethoxytridecane
CID 149669778
6-(Tripropoxymethyl)tetradec-1-ene
CID 149770784
1-Prop-1-enoxy-3-(triethoxymethyl)undecane
CID 149791567
1-Prop-1-enoxy-4-[tri(propan-2-yloxy)methyl]dodecane
CID 149833553
1-But-1-enoxy-8,8-dimethoxy-4-methyltridecane
CID 149889975
1,1,1-Tris(but-1-enoxy)-2-methyldecane
CID 149894015

Frequently Asked Questions

What is the IUPAC name of 1-but-1-enoxy-4-(1,1-diethoxyethyl)dodecane?
The IUPAC name of 1-but-1-enoxy-4-(1,1-diethoxyethyl)dodecane (CID 150842690) is 1-but-1-enoxy-4-(1,1-diethoxyethyl)dodecane.
What is the SMILES notation for 1-but-1-enoxy-4-(1,1-diethoxyethyl)dodecane?
The canonical SMILES for 1-but-1-enoxy-4-(1,1-diethoxyethyl)dodecane is CCC=COCCCC(CCCCCCCC)C(C)(OCC)OCC.
What is the InChIKey of 1-but-1-enoxy-4-(1,1-diethoxyethyl)dodecane?
The InChIKey is KOIGTNYADMQQMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O3/c1-6-10-12-13-14-15-17-21(18-16-20-23-19-11-7-2)22(5,24-8-3)25-9-4/h11,19,21H,6-10,12-18,20H2,1-5H3.
What are the key properties of 1-but-1-enoxy-4-(1,1-diethoxyethyl)dodecane?
1-but-1-enoxy-4-(1,1-diethoxyethyl)dodecane has a molecular weight of 356.59 g/mol, XLogP of 6.86, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-1-enoxy-4-(1,1-diethoxyethyl)dodecane is sourced from PubChem (CID 150842690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).