4,4-bis(ethenoxymethyl)-2-methyltridecane

C20H38O2 — CID 126727076

IUPAC4,4-bis(ethenoxymethyl)-2-methyltridecane
SMILESC=COCC(CCCCCCCCC)(COC=C)CC(C)C
InChIInChI=1S/C20H38O2/c1-6-9-10-11-12-13-14-15-20(16-19(4)5,17-21-7-2)18-22-8-3/h7-8,19H,2-3,6,9-18H2,1,4-5H3
InChIKeyJSPBBBPCAGQYFA-UHFFFAOYSA-N
MW310.52 g/mol
LogP6.48
Rot. Bonds16

About 4,4-bis(ethenoxymethyl)-2-methyltridecane

4,4-bis(ethenoxymethyl)-2-methyltridecane (PubChem CID 126727076) has the molecular formula C20H38O2 and a molecular weight of 310.52 g/mol. Its IUPAC name is 4,4-bis(ethenoxymethyl)-2-methyltridecane.

Molecular Properties

Compound Name4,4-bis(ethenoxymethyl)-2-methyltridecane
PubChem CID126727076
Molecular FormulaC20H38O2
Molecular Weight310.52 g/mol
Exact Mass310.29
IUPAC Name4,4-bis(ethenoxymethyl)-2-methyltridecane
SMILESC=COCC(CCCCCCCCC)(COC=C)CC(C)C
InChIInChI=1S/C20H38O2/c1-6-9-10-11-12-13-14-15-20(16-19(4)5,17-21-7-2)18-22-8-3/h7-8,19H,2-3,6,9-18H2,1,4-5H3
InChIKeyJSPBBBPCAGQYFA-UHFFFAOYSA-N
XLogP6.48
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.52
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4,4-bis(ethenoxymethyl)hexadecane
CID 126727088
3,3-bis(ethenoxymethyl)tetradecane
CID 134531183
2-(methoxymethyl)-2-(2-methylpropyl)decan-1-amine
CID 139968873
1-ethenoxy-2,2-dimethyldecane
CID 19077777
19-hexadecyl-19-nonylnonatriacontane
CID 90913331
6,6-dipentylpentadecane
CID 152650171
9,9-dioctyloctadecane
CID 19690418
8-hexyl-8-pentylhexadecane
CID 521602
4-(2,4-dimethyloctadecan-4-yloxy)-2,4-dimethyloctadecane
CID 87666384
1-ethenoxytriacontane
CID 14647805
4,4-diiodo-2-methyltridecane
CID 150045572
4,4-dibromo-2-methyltridecane
CID 150687022

Frequently Asked Questions

What is the IUPAC name of 4,4-bis(ethenoxymethyl)-2-methyltridecane?
The IUPAC name of 4,4-bis(ethenoxymethyl)-2-methyltridecane (CID 126727076) is 4,4-bis(ethenoxymethyl)-2-methyltridecane.
What is the SMILES notation for 4,4-bis(ethenoxymethyl)-2-methyltridecane?
The canonical SMILES for 4,4-bis(ethenoxymethyl)-2-methyltridecane is C=COCC(CCCCCCCCC)(COC=C)CC(C)C.
What is the InChIKey of 4,4-bis(ethenoxymethyl)-2-methyltridecane?
The InChIKey is JSPBBBPCAGQYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O2/c1-6-9-10-11-12-13-14-15-20(16-19(4)5,17-21-7-2)18-22-8-3/h7-8,19H,2-3,6,9-18H2,1,4-5H3.
What are the key properties of 4,4-bis(ethenoxymethyl)-2-methyltridecane?
4,4-bis(ethenoxymethyl)-2-methyltridecane has a molecular weight of 310.52 g/mol, XLogP of 6.48, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(ethenoxymethyl)-2-methyltridecane is sourced from PubChem (CID 126727076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).