2-methyl-2-(4-methylpent-3-enyl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]oxirane

C40H56O — CID 134839578

IUPAC2-methyl-2-(4-methylpent-3-enyl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]oxirane
SMILESCC(C)=CCCC1(C)OC1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C40H56O/c1-31(2)17-15-30-40(10)38(41-40)28-26-35(6)23-14-21-33(4)19-12-11-18-32(3)20-13-22-34(5)25-27-37-36(7)24-16-29-39(37,8)9/h11-14,17-23,25-28,38H,15-16,24,29-30H2,1-10H3/b12-11+,20-13+,21-14+,27-25+,28-26+,32-18+,33-19+,34-22+,35-23+
InChIKeyFNRRJMKKPPJSPY-ABEXIRKPSA-N
MW552.89 g/mol
LogP11.98
Rot. Bonds13

About 2-methyl-2-(4-methylpent-3-enyl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]oxirane

2-methyl-2-(4-methylpent-3-enyl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]oxirane (PubChem CID 134839578) has the molecular formula C40H56O and a molecular weight of 552.89 g/mol. Its IUPAC name is 2-methyl-2-(4-methylpent-3-enyl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]oxirane.

Molecular Properties

Compound Name2-methyl-2-(4-methylpent-3-enyl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]oxirane
PubChem CID134839578
Molecular FormulaC40H56O
Molecular Weight552.89 g/mol
Exact Mass552.43
IUPAC Name2-methyl-2-(4-methylpent-3-enyl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]oxirane
SMILESCC(C)=CCCC1(C)OC1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C40H56O/c1-31(2)17-15-30-40(10)38(41-40)28-26-35(6)23-14-21-33(4)19-12-11-18-32(3)20-13-22-34(5)25-27-37-36(7)24-16-29-39(37,8)9/h11-14,17-23,25-28,38H,15-16,24,29-30H2,1-10H3/b12-11+,20-13+,21-14+,27-25+,28-26+,32-18+,33-19+,34-22+,35-23+
InChIKeyFNRRJMKKPPJSPY-ABEXIRKPSA-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': '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 2-methyl-2-(4-methylpent-3-enyl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]oxirane?
The IUPAC name of 2-methyl-2-(4-methylpent-3-enyl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]oxirane (CID 134839578) is 2-methyl-2-(4-methylpent-3-enyl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]oxirane.
What is the SMILES notation for 2-methyl-2-(4-methylpent-3-enyl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]oxirane?
The canonical SMILES for 2-methyl-2-(4-methylpent-3-enyl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]oxirane is CC(C)=CCCC1(C)OC1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C.
What is the InChIKey of 2-methyl-2-(4-methylpent-3-enyl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]oxirane?
The InChIKey is FNRRJMKKPPJSPY-ABEXIRKPSA-N. The full InChI is InChI=1S/C40H56O/c1-31(2)17-15-30-40(10)38(41-40)28-26-35(6)23-14-21-33(4)19-12-11-18-32(3)20-13-22-34(5)25-27-37-36(7)24-16-29-39(37,8)9/h11-14,17-23,25-28,38H,15-16,24,29-30H2,1-10H3/b12-11+,20-13+,21-14+,27-25+,28-26+,32-18+,33-19+,34-22+,35-23+.
What are the key properties of 2-methyl-2-(4-methylpent-3-enyl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]oxirane?
2-methyl-2-(4-methylpent-3-enyl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]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-methyl-2-(4-methylpent-3-enyl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]oxirane is sourced from PubChem (CID 134839578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).