3-[(3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23E)-3,7,11,16,20,24,28-heptamethylnonacosa-3,5,7,9,11,13,15,17,19,21,23,27-dodecaenyl]-2,2-dimethyloxirane

C40H56O — CID 10940627

IUPAC3-[(3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23E)-3,7,11,16,20,24,28-heptamethylnonacosa-3,5,7,9,11,13,15,17,19,21,23,27-dodecaenyl]-2,2-dimethyloxirane
SMILESCC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)CCC1OC1(C)C
InChIInChI=1S/C40H56O/c1-32(2)18-13-21-35(5)24-16-27-36(6)25-14-22-33(3)19-11-12-20-34(4)23-15-26-37(7)28-17-29-38(8)30-31-39-40(9,10)41-39/h11-12,14-20,22-29,39H,13,21,30-31H2,1-10H3/b12-11+,22-14+,23-15+,27-16+,28-17+,33-19+,34-20+,35-24+,36-25+,37-26+,38-29+
InChIKeyGTXHICADEVOUIY-KSHBURSTSA-N
MW552.89 g/mol
LogP12.15
Rot. Bonds16

About 3-[(3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23E)-3,7,11,16,20,24,28-heptamethylnonacosa-3,5,7,9,11,13,15,17,19,21,23,27-dodecaenyl]-2,2-dimethyloxirane

3-[(3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23E)-3,7,11,16,20,24,28-heptamethylnonacosa-3,5,7,9,11,13,15,17,19,21,23,27-dodecaenyl]-2,2-dimethyloxirane (PubChem CID 10940627) has the molecular formula C40H56O and a molecular weight of 552.89 g/mol. Its IUPAC name is 3-[(3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23E)-3,7,11,16,20,24,28-heptamethylnonacosa-3,5,7,9,11,13,15,17,19,21,23,27-dodecaenyl]-2,2-dimethyloxirane.

Molecular Properties

Compound Name3-[(3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23E)-3,7,11,16,20,24,28-heptamethylnonacosa-3,5,7,9,11,13,15,17,19,21,23,27-dodecaenyl]-2,2-dimethyloxirane
PubChem CID10940627
Molecular FormulaC40H56O
Molecular Weight552.89 g/mol
Exact Mass552.43
IUPAC Name3-[(3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23E)-3,7,11,16,20,24,28-heptamethylnonacosa-3,5,7,9,11,13,15,17,19,21,23,27-dodecaenyl]-2,2-dimethyloxirane
SMILESCC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)CCC1OC1(C)C
InChIInChI=1S/C40H56O/c1-32(2)18-13-21-35(5)24-16-27-36(6)25-14-22-33(3)19-11-12-20-34(4)23-15-26-37(7)28-17-29-38(8)30-31-39-40(9,10)41-39/h11-12,14-20,22-29,39H,13,21,30-31H2,1-10H3/b12-11+,22-14+,23-15+,27-16+,28-17+,33-19+,34-20+,35-24+,36-25+,37-26+,38-29+
InChIKeyGTXHICADEVOUIY-KSHBURSTSA-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'}

Analyze 3-[(3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23E)-3,7,11,16,20,24,28-heptamethylnonacosa-3,5,7,9,11,13,15,17,19,21,23,27-dodecaenyl]-2,2-dimethyloxirane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23E)-3,7,11,16,20,24,28-heptamethylnonacosa-3,5,7,9,11,13,15,17,19,21,23,27-dodecaenyl]-2,2-dimethyloxirane?
The IUPAC name of 3-[(3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23E)-3,7,11,16,20,24,28-heptamethylnonacosa-3,5,7,9,11,13,15,17,19,21,23,27-dodecaenyl]-2,2-dimethyloxirane (CID 10940627) is 3-[(3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23E)-3,7,11,16,20,24,28-heptamethylnonacosa-3,5,7,9,11,13,15,17,19,21,23,27-dodecaenyl]-2,2-dimethyloxirane.
What is the SMILES notation for 3-[(3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23E)-3,7,11,16,20,24,28-heptamethylnonacosa-3,5,7,9,11,13,15,17,19,21,23,27-dodecaenyl]-2,2-dimethyloxirane?
The canonical SMILES for 3-[(3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23E)-3,7,11,16,20,24,28-heptamethylnonacosa-3,5,7,9,11,13,15,17,19,21,23,27-dodecaenyl]-2,2-dimethyloxirane is CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)CCC1OC1(C)C.
What is the InChIKey of 3-[(3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23E)-3,7,11,16,20,24,28-heptamethylnonacosa-3,5,7,9,11,13,15,17,19,21,23,27-dodecaenyl]-2,2-dimethyloxirane?
The InChIKey is GTXHICADEVOUIY-KSHBURSTSA-N. The full InChI is InChI=1S/C40H56O/c1-32(2)18-13-21-35(5)24-16-27-36(6)25-14-22-33(3)19-11-12-20-34(4)23-15-26-37(7)28-17-29-38(8)30-31-39-40(9,10)41-39/h11-12,14-20,22-29,39H,13,21,30-31H2,1-10H3/b12-11+,22-14+,23-15+,27-16+,28-17+,33-19+,34-20+,35-24+,36-25+,37-26+,38-29+.
What are the key properties of 3-[(3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23E)-3,7,11,16,20,24,28-heptamethylnonacosa-3,5,7,9,11,13,15,17,19,21,23,27-dodecaenyl]-2,2-dimethyloxirane?
3-[(3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23E)-3,7,11,16,20,24,28-heptamethylnonacosa-3,5,7,9,11,13,15,17,19,21,23,27-dodecaenyl]-2,2-dimethyloxirane 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-[(3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23E)-3,7,11,16,20,24,28-heptamethylnonacosa-3,5,7,9,11,13,15,17,19,21,23,27-dodecaenyl]-2,2-dimethyloxirane is sourced from PubChem (CID 10940627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).