1-prop-1-enoxy-4-(tributoxymethyl)dodecane

C28H56O4 — CID 150147229

IUPAC1-prop-1-enoxy-4-(tributoxymethyl)dodecane
SMILESCC=COCCCC(CCCCCCCC)C(OCCCC)(OCCCC)OCCCC
InChIInChI=1S/C28H56O4/c1-6-11-15-16-17-18-20-27(21-19-23-29-22-10-5)28(30-24-12-7-2,31-25-13-8-3)32-26-14-9-4/h10,22,27H,6-9,11-21,23-26H2,1-5H3
InChIKeyFEMWVHUZXULLIL-UHFFFAOYSA-N
MW456.75 g/mol
LogP8.79
Rot. Bonds25

About 1-prop-1-enoxy-4-(tributoxymethyl)dodecane

1-prop-1-enoxy-4-(tributoxymethyl)dodecane (PubChem CID 150147229) has the molecular formula C28H56O4 and a molecular weight of 456.75 g/mol. Its IUPAC name is 1-prop-1-enoxy-4-(tributoxymethyl)dodecane.

Molecular Properties

Compound Name1-prop-1-enoxy-4-(tributoxymethyl)dodecane
PubChem CID150147229
Molecular FormulaC28H56O4
Molecular Weight456.75 g/mol
Exact Mass456.42
IUPAC Name1-prop-1-enoxy-4-(tributoxymethyl)dodecane
SMILESCC=COCCCC(CCCCCCCC)C(OCCCC)(OCCCC)OCCCC
InChIInChI=1S/C28H56O4/c1-6-11-15-16-17-18-20-27(21-19-23-29-22-10-5)28(30-24-12-7-2,31-25-13-8-3)32-26-14-9-4/h10,22,27H,6-9,11-21,23-26H2,1-5H3
InChIKeyFEMWVHUZXULLIL-UHFFFAOYSA-N
XLogP8.79
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.75
LogP ≤ 58.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-4-(triethoxymethyl)dodecane;1-prop-1-enoxy-4-(trimethoxymethyl)dodecane
CID 162010772
11-(tributoxymethyl)nonadec-1-ene
CID 151298820
1-prop-1-enoxydecane
CID 54116737
1-but-1-enoxy-4-[tris[(2-methylpropan-2-yl)oxy]methyl]dodecane
CID 150019629
1-iodo-4-(tripropoxymethyl)dodecane
CID 151194630
5-(butoxy-ethoxy-methoxymethyl)tridecane
CID 150034596
1-iodo-5-(tripropoxymethyl)tridecane
CID 150356922
(4R)-1-chloro-4-(triethoxymethyl)dodecane
CID 150029732
1-propoxy-4-(triethoxymethyl)dodecane
CID 151853083
1-ethylperoxy-4-(triethoxymethyl)dodecane
CID 151956548
3-(tributoxymethyl)undec-1-ene
CID 150329897
5-(tripropoxymethyl)tridecanenitrile
CID 152551065

Frequently Asked Questions

What is the IUPAC name of 1-prop-1-enoxy-4-(tributoxymethyl)dodecane?
The IUPAC name of 1-prop-1-enoxy-4-(tributoxymethyl)dodecane (CID 150147229) is 1-prop-1-enoxy-4-(tributoxymethyl)dodecane.
What is the SMILES notation for 1-prop-1-enoxy-4-(tributoxymethyl)dodecane?
The canonical SMILES for 1-prop-1-enoxy-4-(tributoxymethyl)dodecane is CC=COCCCC(CCCCCCCC)C(OCCCC)(OCCCC)OCCCC.
What is the InChIKey of 1-prop-1-enoxy-4-(tributoxymethyl)dodecane?
The InChIKey is FEMWVHUZXULLIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H56O4/c1-6-11-15-16-17-18-20-27(21-19-23-29-22-10-5)28(30-24-12-7-2,31-25-13-8-3)32-26-14-9-4/h10,22,27H,6-9,11-21,23-26H2,1-5H3.
What are the key properties of 1-prop-1-enoxy-4-(tributoxymethyl)dodecane?
1-prop-1-enoxy-4-(tributoxymethyl)dodecane has a molecular weight of 456.75 g/mol, XLogP of 8.79, 25 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-1-enoxy-4-(tributoxymethyl)dodecane is sourced from PubChem (CID 150147229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).