(2S,3R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxirane

C30H50O — CID 162938723

IUPAC(2S,3R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxirane
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@H]1O[C@@]1(C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C30H50O/c1-24(2)14-9-16-26(5)18-11-19-27(6)20-12-22-29-30(8,31-29)23-13-21-28(7)17-10-15-25(3)4/h14-15,18,20-21,29H,9-13,16-17,19,22-23H2,1-8H3/b26-18+,27-20+,28-21+/t29-,30+/m1/s1
InChIKeyOZBVWSJPTAXJQA-FFUVQHCRSA-N
MW426.73 g/mol
LogP9.82
Rot. Bonds15

About (2S,3R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxirane

(2S,3R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxirane (PubChem CID 162938723) has the molecular formula C30H50O and a molecular weight of 426.73 g/mol. Its IUPAC name is (2S,3R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxirane.

Molecular Properties

Compound Name(2S,3R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxirane
PubChem CID162938723
Molecular FormulaC30H50O
Molecular Weight426.73 g/mol
Exact Mass426.39
IUPAC Name(2S,3R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxirane
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@H]1O[C@@]1(C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C30H50O/c1-24(2)14-9-16-26(5)18-11-19-27(6)20-12-22-29-30(8,31-29)23-13-21-28(7)17-10-15-25(3)4/h14-15,18,20-21,29H,9-13,16-17,19,22-23H2,1-8H3/b26-18+,27-20+,28-21+/t29-,30+/m1/s1
InChIKeyOZBVWSJPTAXJQA-FFUVQHCRSA-N
XLogP9.82
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.73
LogP ≤ 59.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxirane?
The IUPAC name of (2S,3R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxirane (CID 162938723) is (2S,3R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxirane.
What is the SMILES notation for (2S,3R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxirane?
The canonical SMILES for (2S,3R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxirane is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@H]1O[C@@]1(C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of (2S,3R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxirane?
The InChIKey is OZBVWSJPTAXJQA-FFUVQHCRSA-N. The full InChI is InChI=1S/C30H50O/c1-24(2)14-9-16-26(5)18-11-19-27(6)20-12-22-29-30(8,31-29)23-13-21-28(7)17-10-15-25(3)4/h14-15,18,20-21,29H,9-13,16-17,19,22-23H2,1-8H3/b26-18+,27-20+,28-21+/t29-,30+/m1/s1.
What are the key properties of (2S,3R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxirane?
(2S,3R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxirane has a molecular weight of 426.73 g/mol, XLogP of 9.82, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxirane is sourced from PubChem (CID 162938723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).