2,2-dimethyl-3-[(3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-3,7,11,16,20-pentamethyl-22-(2,6,6-trimethylcyclohexen-1-yl)docosa-3,5,7,9,11,13,15,17,19,21-decaenyl]oxirane

C40H56O — CID 87442367

IUPAC2,2-dimethyl-3-[(3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-3,7,11,16,20-pentamethyl-22-(2,6,6-trimethylcyclohexen-1-yl)docosa-3,5,7,9,11,13,15,17,19,21-decaenyl]oxirane
SMILESCC1=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)CCC2OC2(C)C)C(C)(C)CCC1
InChIInChI=1S/C40H56O/c1-31(19-13-21-33(3)22-15-24-35(5)27-29-38-40(9,10)41-38)17-11-12-18-32(2)20-14-23-34(4)26-28-37-36(6)25-16-30-39(37,7)8/h11-15,17-24,26,28,38H,16,25,27,29-30H2,1-10H3/b12-11+,19-13+,20-14+,22-15+,28-26+,31-17+,32-18+,33-21+,34-23+,35-24+
InChIKeySELMQMFULRQVFS-AACGPBLISA-N
MW552.89 g/mol
LogP11.98
Rot. Bonds13

About 2,2-dimethyl-3-[(3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-3,7,11,16,20-pentamethyl-22-(2,6,6-trimethylcyclohexen-1-yl)docosa-3,5,7,9,11,13,15,17,19,21-decaenyl]oxirane

2,2-dimethyl-3-[(3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-3,7,11,16,20-pentamethyl-22-(2,6,6-trimethylcyclohexen-1-yl)docosa-3,5,7,9,11,13,15,17,19,21-decaenyl]oxirane (PubChem CID 87442367) has the molecular formula C40H56O and a molecular weight of 552.89 g/mol. Its IUPAC name is 2,2-dimethyl-3-[(3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-3,7,11,16,20-pentamethyl-22-(2,6,6-trimethylcyclohexen-1-yl)docosa-3,5,7,9,11,13,15,17,19,21-decaenyl]oxirane.

Molecular Properties

Compound Name2,2-dimethyl-3-[(3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-3,7,11,16,20-pentamethyl-22-(2,6,6-trimethylcyclohexen-1-yl)docosa-3,5,7,9,11,13,15,17,19,21-decaenyl]oxirane
PubChem CID87442367
Molecular FormulaC40H56O
Molecular Weight552.89 g/mol
Exact Mass552.43
IUPAC Name2,2-dimethyl-3-[(3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-3,7,11,16,20-pentamethyl-22-(2,6,6-trimethylcyclohexen-1-yl)docosa-3,5,7,9,11,13,15,17,19,21-decaenyl]oxirane
SMILESCC1=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)CCC2OC2(C)C)C(C)(C)CCC1
InChIInChI=1S/C40H56O/c1-31(19-13-21-33(3)22-15-24-35(5)27-29-38-40(9,10)41-38)17-11-12-18-32(2)20-14-23-34(4)26-28-37-36(6)25-16-30-39(37,7)8/h11-15,17-24,26,28,38H,16,25,27,29-30H2,1-10H3/b12-11+,19-13+,20-14+,22-15+,28-26+,31-17+,32-18+,33-21+,34-23+,35-24+
InChIKeySELMQMFULRQVFS-AACGPBLISA-N
XLogP11.98
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.89
LogP ≤ 511.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2,2-dimethyl-3-[(3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-3,7,11,16,20-pentamethyl-22-(2,6,6-trimethylcyclohexen-1-yl)docosa-3,5,7,9,11,13,15,17,19,21-decaenyl]oxirane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[(3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-3,7,11,16,20-pentamethyl-22-(2,6,6-trimethylcyclohexen-1-yl)docosa-3,5,7,9,11,13,15,17,19,21-decaenyl]oxirane?
The IUPAC name of 2,2-dimethyl-3-[(3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-3,7,11,16,20-pentamethyl-22-(2,6,6-trimethylcyclohexen-1-yl)docosa-3,5,7,9,11,13,15,17,19,21-decaenyl]oxirane (CID 87442367) is 2,2-dimethyl-3-[(3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-3,7,11,16,20-pentamethyl-22-(2,6,6-trimethylcyclohexen-1-yl)docosa-3,5,7,9,11,13,15,17,19,21-decaenyl]oxirane.
What is the SMILES notation for 2,2-dimethyl-3-[(3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-3,7,11,16,20-pentamethyl-22-(2,6,6-trimethylcyclohexen-1-yl)docosa-3,5,7,9,11,13,15,17,19,21-decaenyl]oxirane?
The canonical SMILES for 2,2-dimethyl-3-[(3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-3,7,11,16,20-pentamethyl-22-(2,6,6-trimethylcyclohexen-1-yl)docosa-3,5,7,9,11,13,15,17,19,21-decaenyl]oxirane is CC1=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)CCC2OC2(C)C)C(C)(C)CCC1.
What is the InChIKey of 2,2-dimethyl-3-[(3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-3,7,11,16,20-pentamethyl-22-(2,6,6-trimethylcyclohexen-1-yl)docosa-3,5,7,9,11,13,15,17,19,21-decaenyl]oxirane?
The InChIKey is SELMQMFULRQVFS-AACGPBLISA-N. The full InChI is InChI=1S/C40H56O/c1-31(19-13-21-33(3)22-15-24-35(5)27-29-38-40(9,10)41-38)17-11-12-18-32(2)20-14-23-34(4)26-28-37-36(6)25-16-30-39(37,7)8/h11-15,17-24,26,28,38H,16,25,27,29-30H2,1-10H3/b12-11+,19-13+,20-14+,22-15+,28-26+,31-17+,32-18+,33-21+,34-23+,35-24+.
What are the key properties of 2,2-dimethyl-3-[(3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-3,7,11,16,20-pentamethyl-22-(2,6,6-trimethylcyclohexen-1-yl)docosa-3,5,7,9,11,13,15,17,19,21-decaenyl]oxirane?
2,2-dimethyl-3-[(3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-3,7,11,16,20-pentamethyl-22-(2,6,6-trimethylcyclohexen-1-yl)docosa-3,5,7,9,11,13,15,17,19,21-decaenyl]oxirane has a molecular weight of 552.89 g/mol, XLogP of 11.98, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[(3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-3,7,11,16,20-pentamethyl-22-(2,6,6-trimethylcyclohexen-1-yl)docosa-3,5,7,9,11,13,15,17,19,21-decaenyl]oxirane is sourced from PubChem (CID 87442367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).