3-[(3E,7E,9Z,11Z,13E,15Z,19E,23E)-3,7,11,16,20,24,28-heptamethylnonacosa-3,7,9,11,13,15,19,23,27-nonaenyl]-2,2-dimethyloxirane

C40H62O — CID 131750917

IUPAC3-[(3E,7E,9Z,11Z,13E,15Z,19E,23E)-3,7,11,16,20,24,28-heptamethylnonacosa-3,7,9,11,13,15,19,23,27-nonaenyl]-2,2-dimethyloxirane
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\C=C\C=C(C)/C=C\C=C(/C)CC/C=C(\C)CCC1OC1(C)C
InChIInChI=1S/C40H62O/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/h11-12,15,18-20,23-26,29,39H,13-14,16-17,21-22,27-28,30-31H2,1-10H3/b12-11+,23-15-,33-19-,34-20-,35-24+,36-25+,37-26+,38-29+
InChIKeyURWDEZYCMUWBPQ-YOWDSOSNSA-N
MW558.94 g/mol
LogP12.82
Rot. Bonds19

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

3-[(3E,7E,9Z,11Z,13E,15Z,19E,23E)-3,7,11,16,20,24,28-heptamethylnonacosa-3,7,9,11,13,15,19,23,27-nonaenyl]-2,2-dimethyloxirane (PubChem CID 131750917) has the molecular formula C40H62O and a molecular weight of 558.94 g/mol. Its IUPAC name is 3-[(3E,7E,9Z,11Z,13E,15Z,19E,23E)-3,7,11,16,20,24,28-heptamethylnonacosa-3,7,9,11,13,15,19,23,27-nonaenyl]-2,2-dimethyloxirane.

Molecular Properties

Compound Name3-[(3E,7E,9Z,11Z,13E,15Z,19E,23E)-3,7,11,16,20,24,28-heptamethylnonacosa-3,7,9,11,13,15,19,23,27-nonaenyl]-2,2-dimethyloxirane
PubChem CID131750917
Molecular FormulaC40H62O
Molecular Weight558.94 g/mol
Exact Mass558.48
IUPAC Name3-[(3E,7E,9Z,11Z,13E,15Z,19E,23E)-3,7,11,16,20,24,28-heptamethylnonacosa-3,7,9,11,13,15,19,23,27-nonaenyl]-2,2-dimethyloxirane
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\C=C\C=C(C)/C=C\C=C(/C)CC/C=C(\C)CCC1OC1(C)C
InChIInChI=1S/C40H62O/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/h11-12,15,18-20,23-26,29,39H,13-14,16-17,21-22,27-28,30-31H2,1-10H3/b12-11+,23-15-,33-19-,34-20-,35-24+,36-25+,37-26+,38-29+
InChIKeyURWDEZYCMUWBPQ-YOWDSOSNSA-N
XLogP12.82
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.94
LogP ≤ 512.82
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,7E,9Z,11Z,13E,15Z,19E,23E)-3,7,11,16,20,24,28-heptamethylnonacosa-3,7,9,11,13,15,19,23,27-nonaenyl]-2,2-dimethyloxirane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3E,7E,9Z,11Z,13E,15Z,19E,23E)-3,7,11,16,20,24,28-heptamethylnonacosa-3,7,9,11,13,15,19,23,27-nonaenyl]-2,2-dimethyloxirane?
The IUPAC name of 3-[(3E,7E,9Z,11Z,13E,15Z,19E,23E)-3,7,11,16,20,24,28-heptamethylnonacosa-3,7,9,11,13,15,19,23,27-nonaenyl]-2,2-dimethyloxirane (CID 131750917) is 3-[(3E,7E,9Z,11Z,13E,15Z,19E,23E)-3,7,11,16,20,24,28-heptamethylnonacosa-3,7,9,11,13,15,19,23,27-nonaenyl]-2,2-dimethyloxirane.
What is the SMILES notation for 3-[(3E,7E,9Z,11Z,13E,15Z,19E,23E)-3,7,11,16,20,24,28-heptamethylnonacosa-3,7,9,11,13,15,19,23,27-nonaenyl]-2,2-dimethyloxirane?
The canonical SMILES for 3-[(3E,7E,9Z,11Z,13E,15Z,19E,23E)-3,7,11,16,20,24,28-heptamethylnonacosa-3,7,9,11,13,15,19,23,27-nonaenyl]-2,2-dimethyloxirane is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\C=C\C=C(C)/C=C\C=C(/C)CC/C=C(\C)CCC1OC1(C)C.
What is the InChIKey of 3-[(3E,7E,9Z,11Z,13E,15Z,19E,23E)-3,7,11,16,20,24,28-heptamethylnonacosa-3,7,9,11,13,15,19,23,27-nonaenyl]-2,2-dimethyloxirane?
The InChIKey is URWDEZYCMUWBPQ-YOWDSOSNSA-N. The full InChI is InChI=1S/C40H62O/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/h11-12,15,18-20,23-26,29,39H,13-14,16-17,21-22,27-28,30-31H2,1-10H3/b12-11+,23-15-,33-19-,34-20-,35-24+,36-25+,37-26+,38-29+.
What are the key properties of 3-[(3E,7E,9Z,11Z,13E,15Z,19E,23E)-3,7,11,16,20,24,28-heptamethylnonacosa-3,7,9,11,13,15,19,23,27-nonaenyl]-2,2-dimethyloxirane?
3-[(3E,7E,9Z,11Z,13E,15Z,19E,23E)-3,7,11,16,20,24,28-heptamethylnonacosa-3,7,9,11,13,15,19,23,27-nonaenyl]-2,2-dimethyloxirane has a molecular weight of 558.94 g/mol, XLogP of 12.82, 19 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E,7E,9Z,11Z,13E,15Z,19E,23E)-3,7,11,16,20,24,28-heptamethylnonacosa-3,7,9,11,13,15,19,23,27-nonaenyl]-2,2-dimethyloxirane is sourced from PubChem (CID 131750917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).