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

C27H54O3 — CID 150782391

IUPAC4-(3-but-1-enoxypropyl)-3,3-dibutoxydodecane
SMILESCCC=COCCCC(CCCCCCCC)C(CC)(OCCCC)OCCCC
InChIInChI=1S/C27H54O3/c1-6-11-15-16-17-18-20-26(21-19-23-28-22-12-7-2)27(10-5,29-24-13-8-3)30-25-14-9-4/h12,22,26H,6-11,13-21,23-25H2,1-5H3
InChIKeyKCDTUMNSKDMMCI-UHFFFAOYSA-N
MW426.73 g/mol
LogP8.81
Rot. Bonds23

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

4-(3-but-1-enoxypropyl)-3,3-dibutoxydodecane (PubChem CID 150782391) has the molecular formula C27H54O3 and a molecular weight of 426.73 g/mol. Its IUPAC name is 4-(3-but-1-enoxypropyl)-3,3-dibutoxydodecane.

Molecular Properties

Compound Name4-(3-but-1-enoxypropyl)-3,3-dibutoxydodecane
PubChem CID150782391
Molecular FormulaC27H54O3
Molecular Weight426.73 g/mol
Exact Mass426.41
IUPAC Name4-(3-but-1-enoxypropyl)-3,3-dibutoxydodecane
SMILESCCC=COCCCC(CCCCCCCC)C(CC)(OCCCC)OCCCC
InChIInChI=1S/C27H54O3/c1-6-11-15-16-17-18-20-26(21-19-23-28-22-12-7-2)27(10-5,29-24-13-8-3)30-25-14-9-4/h12,22,26H,6-11,13-21,23-25H2,1-5H3
InChIKeyKCDTUMNSKDMMCI-UHFFFAOYSA-N
XLogP8.81
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.73
LogP ≤ 58.81
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-dibutoxydodecane?
The IUPAC name of 4-(3-but-1-enoxypropyl)-3,3-dibutoxydodecane (CID 150782391) is 4-(3-but-1-enoxypropyl)-3,3-dibutoxydodecane.
What is the SMILES notation for 4-(3-but-1-enoxypropyl)-3,3-dibutoxydodecane?
The canonical SMILES for 4-(3-but-1-enoxypropyl)-3,3-dibutoxydodecane is CCC=COCCCC(CCCCCCCC)C(CC)(OCCCC)OCCCC.
What is the InChIKey of 4-(3-but-1-enoxypropyl)-3,3-dibutoxydodecane?
The InChIKey is KCDTUMNSKDMMCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54O3/c1-6-11-15-16-17-18-20-26(21-19-23-28-22-12-7-2)27(10-5,29-24-13-8-3)30-25-14-9-4/h12,22,26H,6-11,13-21,23-25H2,1-5H3.
What are the key properties of 4-(3-but-1-enoxypropyl)-3,3-dibutoxydodecane?
4-(3-but-1-enoxypropyl)-3,3-dibutoxydodecane has a molecular weight of 426.73 g/mol, XLogP of 8.81, 23 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-dibutoxydodecane is sourced from PubChem (CID 150782391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).