3-(3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl)-2-methyl-2-(4-methylpent-3-enyl)oxirane

C40H56O — CID 85306896

IUPAC3-(3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl)-2-methyl-2-(4-methylpent-3-enyl)oxirane
SMILESCC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC1OC1(C)CCC=C(C)C
InChIInChI=1S/C40H56O/c1-32(2)18-13-22-36(7)25-15-27-37(8)26-14-23-34(5)20-11-12-21-35(6)24-16-28-38(9)29-30-39-40(10,41-39)31-17-19-33(3)4/h11-12,14-16,18-21,23-30,39H,13,17,22,31H2,1-10H3
InChIKeyKAOPTJGOSUTKJR-UHFFFAOYSA-N
MW552.89 g/mol
LogP12.15
Rot. Bonds16

About 3-(3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl)-2-methyl-2-(4-methylpent-3-enyl)oxirane

3-(3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl)-2-methyl-2-(4-methylpent-3-enyl)oxirane (PubChem CID 85306896) has the molecular formula C40H56O and a molecular weight of 552.89 g/mol. Its IUPAC name is 3-(3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl)-2-methyl-2-(4-methylpent-3-enyl)oxirane.

Molecular Properties

Compound Name3-(3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl)-2-methyl-2-(4-methylpent-3-enyl)oxirane
PubChem CID85306896
Molecular FormulaC40H56O
Molecular Weight552.89 g/mol
Exact Mass552.43
IUPAC Name3-(3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl)-2-methyl-2-(4-methylpent-3-enyl)oxirane
SMILESCC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC1OC1(C)CCC=C(C)C
InChIInChI=1S/C40H56O/c1-32(2)18-13-22-36(7)25-15-27-37(8)26-14-23-34(5)20-11-12-21-35(6)24-16-28-38(9)29-30-39-40(10,41-39)31-17-19-33(3)4/h11-12,14-16,18-21,23-30,39H,13,17,22,31H2,1-10H3
InChIKeyKAOPTJGOSUTKJR-UHFFFAOYSA-N
XLogP12.15
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.89
LogP ≤ 512.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', '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-(3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl)-2-methyl-2-(4-methylpent-3-enyl)oxirane?
The IUPAC name of 3-(3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl)-2-methyl-2-(4-methylpent-3-enyl)oxirane (CID 85306896) is 3-(3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl)-2-methyl-2-(4-methylpent-3-enyl)oxirane.
What is the SMILES notation for 3-(3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl)-2-methyl-2-(4-methylpent-3-enyl)oxirane?
The canonical SMILES for 3-(3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl)-2-methyl-2-(4-methylpent-3-enyl)oxirane is CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC1OC1(C)CCC=C(C)C.
What is the InChIKey of 3-(3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl)-2-methyl-2-(4-methylpent-3-enyl)oxirane?
The InChIKey is KAOPTJGOSUTKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H56O/c1-32(2)18-13-22-36(7)25-15-27-37(8)26-14-23-34(5)20-11-12-21-35(6)24-16-28-38(9)29-30-39-40(10,41-39)31-17-19-33(3)4/h11-12,14-16,18-21,23-30,39H,13,17,22,31H2,1-10H3.
What are the key properties of 3-(3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl)-2-methyl-2-(4-methylpent-3-enyl)oxirane?
3-(3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl)-2-methyl-2-(4-methylpent-3-enyl)oxirane has a molecular weight of 552.89 g/mol, XLogP of 12.15, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl)-2-methyl-2-(4-methylpent-3-enyl)oxirane is sourced from PubChem (CID 85306896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).