2-Methyl-3-((7E,11E,15Z)-3,7,12,20-tetramethyl-16-vinyl-henicosa-7,11,15,19-tetraenyl)-oxirane

C30H50O — CID 44306333

IUPAC2-[(7E,11E,15Z)-16-ethenyl-3,7,12,20-tetramethylhenicosa-7,11,15,19-tetraenyl]-3-methyloxirane
SMILESCC1C(O1)CCC(C)CCC/C(=C/CC/C=C(\C)/CC/C=C(/CCC=C(C)C)\C=C)/C
InChIInChI=1S/C30H50O/c1-8-29(20-11-14-24(2)3)21-13-19-26(5)16-10-9-15-25(4)17-12-18-27(6)22-23-30-28(7)31-30/h8,14-16,21,27-28,30H,1,9-13,17-20,22-23H2,2-7H3/b25-15+,26-16+,29-21+
InChIKeySQNGRFWURHATRC-GROFMTQQSA-N
MW426.70 g/mol
LogP10.90
Rot. Bonds17

About 2-Methyl-3-((7E,11E,15Z)-3,7,12,20-tetramethyl-16-vinyl-henicosa-7,11,15,19-tetraenyl)-oxirane

2-Methyl-3-((7E,11E,15Z)-3,7,12,20-tetramethyl-16-vinyl-henicosa-7,11,15,19-tetraenyl)-oxirane (PubChem CID 44306333) has the molecular formula C30H50O and a molecular weight of 426.70 g/mol. Its IUPAC name is 2-[(7E,11E,15Z)-16-ethenyl-3,7,12,20-tetramethylhenicosa-7,11,15,19-tetraenyl]-3-methyloxirane.

Molecular Properties

Compound Name2-Methyl-3-((7E,11E,15Z)-3,7,12,20-tetramethyl-16-vinyl-henicosa-7,11,15,19-tetraenyl)-oxirane
PubChem CID44306333
Molecular FormulaC30H50O
Molecular Weight426.70 g/mol
Exact Mass426.39
IUPAC Name2-[(7E,11E,15Z)-16-ethenyl-3,7,12,20-tetramethylhenicosa-7,11,15,19-tetraenyl]-3-methyloxirane
SMILESCC1C(O1)CCC(C)CCC/C(=C/CC/C=C(\C)/CC/C=C(/CCC=C(C)C)\C=C)/C
InChIInChI=1S/C30H50O/c1-8-29(20-11-14-24(2)3)21-13-19-26(5)16-10-9-15-25(4)17-12-18-27(6)22-23-30-28(7)31-30/h8,14-16,21,27-28,30H,1,9-13,17-20,22-23H2,2-7H3/b25-15+,26-16+,29-21+
InChIKeySQNGRFWURHATRC-GROFMTQQSA-N
XLogP10.90
TPSA12.50 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms31
Complexity627

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.70
LogP ≤ 510.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-3-((7E,11E,15Z)-3,7,12,20-tetramethyl-16-vinyl-henicosa-7,11,15,19-tetraenyl)-oxirane?
The IUPAC name of 2-Methyl-3-((7E,11E,15Z)-3,7,12,20-tetramethyl-16-vinyl-henicosa-7,11,15,19-tetraenyl)-oxirane (CID 44306333) is 2-[(7E,11E,15Z)-16-ethenyl-3,7,12,20-tetramethylhenicosa-7,11,15,19-tetraenyl]-3-methyloxirane.
What is the SMILES notation for 2-Methyl-3-((7E,11E,15Z)-3,7,12,20-tetramethyl-16-vinyl-henicosa-7,11,15,19-tetraenyl)-oxirane?
The canonical SMILES for 2-Methyl-3-((7E,11E,15Z)-3,7,12,20-tetramethyl-16-vinyl-henicosa-7,11,15,19-tetraenyl)-oxirane is CC1C(O1)CCC(C)CCC/C(=C/CC/C=C(\C)/CC/C=C(/CCC=C(C)C)\C=C)/C.
What is the InChIKey of 2-Methyl-3-((7E,11E,15Z)-3,7,12,20-tetramethyl-16-vinyl-henicosa-7,11,15,19-tetraenyl)-oxirane?
The InChIKey is SQNGRFWURHATRC-GROFMTQQSA-N. The full InChI is InChI=1S/C30H50O/c1-8-29(20-11-14-24(2)3)21-13-19-26(5)16-10-9-15-25(4)17-12-18-27(6)22-23-30-28(7)31-30/h8,14-16,21,27-28,30H,1,9-13,17-20,22-23H2,2-7H3/b25-15+,26-16+,29-21+.
What are the key properties of 2-Methyl-3-((7E,11E,15Z)-3,7,12,20-tetramethyl-16-vinyl-henicosa-7,11,15,19-tetraenyl)-oxirane?
2-Methyl-3-((7E,11E,15Z)-3,7,12,20-tetramethyl-16-vinyl-henicosa-7,11,15,19-tetraenyl)-oxirane has a molecular weight of 426.70 g/mol, XLogP of 10.90, 17 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-Methyl-3-((7E,11E,15Z)-3,7,12,20-tetramethyl-16-vinyl-henicosa-7,11,15,19-tetraenyl)-oxirane is sourced from PubChem (CID 44306333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).