4-(3-but-1-enoxypropyl)-3,3-dipropoxydodecane

C25H50O3 — CID 150775329

IUPAC4-(3-but-1-enoxypropyl)-3,3-dipropoxydodecane
SMILESCCC=COCCCC(CCCCCCCC)C(CC)(OCCC)OCCC
InChIInChI=1S/C25H50O3/c1-6-11-13-14-15-16-18-24(19-17-23-26-22-12-7-2)25(10-5,27-20-8-3)28-21-9-4/h12,22,24H,6-11,13-21,23H2,1-5H3
InChIKeyKATAXPXZXIAKNJ-UHFFFAOYSA-N
MW398.67 g/mol
LogP8.03
Rot. Bonds21

About 4-(3-but-1-enoxypropyl)-3,3-dipropoxydodecane

4-(3-but-1-enoxypropyl)-3,3-dipropoxydodecane (PubChem CID 150775329) has the molecular formula C25H50O3 and a molecular weight of 398.67 g/mol. Its IUPAC name is 4-(3-but-1-enoxypropyl)-3,3-dipropoxydodecane.

Molecular Properties

Compound Name4-(3-but-1-enoxypropyl)-3,3-dipropoxydodecane
PubChem CID150775329
Molecular FormulaC25H50O3
Molecular Weight398.67 g/mol
Exact Mass398.38
IUPAC Name4-(3-but-1-enoxypropyl)-3,3-dipropoxydodecane
SMILESCCC=COCCCC(CCCCCCCC)C(CC)(OCCC)OCCC
InChIInChI=1S/C25H50O3/c1-6-11-13-14-15-16-18-24(19-17-23-26-22-12-7-2)25(10-5,27-20-8-3)28-21-9-4/h12,22,24H,6-11,13-21,23H2,1-5H3
InChIKeyKATAXPXZXIAKNJ-UHFFFAOYSA-N
XLogP8.03
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.67
LogP ≤ 58.03
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 4-(3-but-1-enoxypropyl)-3,3-dipropoxydodecane?
The IUPAC name of 4-(3-but-1-enoxypropyl)-3,3-dipropoxydodecane (CID 150775329) is 4-(3-but-1-enoxypropyl)-3,3-dipropoxydodecane.
What is the SMILES notation for 4-(3-but-1-enoxypropyl)-3,3-dipropoxydodecane?
The canonical SMILES for 4-(3-but-1-enoxypropyl)-3,3-dipropoxydodecane is CCC=COCCCC(CCCCCCCC)C(CC)(OCCC)OCCC.
What is the InChIKey of 4-(3-but-1-enoxypropyl)-3,3-dipropoxydodecane?
The InChIKey is KATAXPXZXIAKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H50O3/c1-6-11-13-14-15-16-18-24(19-17-23-26-22-12-7-2)25(10-5,27-20-8-3)28-21-9-4/h12,22,24H,6-11,13-21,23H2,1-5H3.
What are the key properties of 4-(3-but-1-enoxypropyl)-3,3-dipropoxydodecane?
4-(3-but-1-enoxypropyl)-3,3-dipropoxydodecane has a molecular weight of 398.67 g/mol, XLogP of 8.03, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-but-1-enoxypropyl)-3,3-dipropoxydodecane is sourced from PubChem (CID 150775329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).