3-methyl-3-(4,8,12-trimethyltridecyl)oxirane-2-carbaldehyde

C20H38O2 — CID 15344155

IUPAC3-methyl-3-(4,8,12-trimethyltridecyl)oxirane-2-carbaldehyde
SMILESCC(C)CCCC(C)CCCC(C)CCCC1(C)OC1C=O
InChIInChI=1S/C20H38O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-20(5)19(15-21)22-20/h15-19H,6-14H2,1-5H3
InChIKeyAOIAAMJHUQTJKQ-UHFFFAOYSA-N
MW310.52 g/mol
LogP5.78
Rot. Bonds13

About 3-methyl-3-(4,8,12-trimethyltridecyl)oxirane-2-carbaldehyde

3-methyl-3-(4,8,12-trimethyltridecyl)oxirane-2-carbaldehyde (PubChem CID 15344155) has the molecular formula C20H38O2 and a molecular weight of 310.52 g/mol. Its IUPAC name is 3-methyl-3-(4,8,12-trimethyltridecyl)oxirane-2-carbaldehyde.

Molecular Properties

Compound Name3-methyl-3-(4,8,12-trimethyltridecyl)oxirane-2-carbaldehyde
PubChem CID15344155
Molecular FormulaC20H38O2
Molecular Weight310.52 g/mol
Exact Mass310.29
IUPAC Name3-methyl-3-(4,8,12-trimethyltridecyl)oxirane-2-carbaldehyde
SMILESCC(C)CCCC(C)CCCC(C)CCCC1(C)OC1C=O
InChIInChI=1S/C20H38O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-20(5)19(15-21)22-20/h15-19H,6-14H2,1-5H3
InChIKeyAOIAAMJHUQTJKQ-UHFFFAOYSA-N
XLogP5.78
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.52
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(4,8,12-trimethyltridecyl)oxirane-2-carbaldehyde?
The IUPAC name of 3-methyl-3-(4,8,12-trimethyltridecyl)oxirane-2-carbaldehyde (CID 15344155) is 3-methyl-3-(4,8,12-trimethyltridecyl)oxirane-2-carbaldehyde.
What is the SMILES notation for 3-methyl-3-(4,8,12-trimethyltridecyl)oxirane-2-carbaldehyde?
The canonical SMILES for 3-methyl-3-(4,8,12-trimethyltridecyl)oxirane-2-carbaldehyde is CC(C)CCCC(C)CCCC(C)CCCC1(C)OC1C=O.
What is the InChIKey of 3-methyl-3-(4,8,12-trimethyltridecyl)oxirane-2-carbaldehyde?
The InChIKey is AOIAAMJHUQTJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-20(5)19(15-21)22-20/h15-19H,6-14H2,1-5H3.
What are the key properties of 3-methyl-3-(4,8,12-trimethyltridecyl)oxirane-2-carbaldehyde?
3-methyl-3-(4,8,12-trimethyltridecyl)oxirane-2-carbaldehyde has a molecular weight of 310.52 g/mol, XLogP of 5.78, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(4,8,12-trimethyltridecyl)oxirane-2-carbaldehyde is sourced from PubChem (CID 15344155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).