(9E)-11,11-dimethyl-12-[(2E,4E)-6-methyl-7-(3-pentan-2-yloxiran-2-yl)hepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one

C28H46O3 — CID 140516484

IUPAC(9E)-11,11-dimethyl-12-[(2E,4E)-6-methyl-7-(3-pentan-2-yloxiran-2-yl)hepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one
SMILESCCCC(C)C1OC1CC(C)/C=C/C=C(\C)C1OC(=O)CCCCCC/C=C/C1(C)C
InChIInChI=1S/C28H46O3/c1-7-15-22(3)26-24(30-26)20-21(2)16-14-17-23(4)27-28(5,6)19-13-11-9-8-10-12-18-25(29)31-27/h13-14,16-17,19,21-22,24,26-27H,7-12,15,18,20H2,1-6H3/b16-14+,19-13+,23-17+
InChIKeyLSUAOENEKBLOFP-KYPFXUOFSA-N
MW430.67 g/mol
LogP7.57
Rot. Bonds8

About (9E)-11,11-dimethyl-12-[(2E,4E)-6-methyl-7-(3-pentan-2-yloxiran-2-yl)hepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one

(9E)-11,11-dimethyl-12-[(2E,4E)-6-methyl-7-(3-pentan-2-yloxiran-2-yl)hepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one (PubChem CID 140516484) has the molecular formula C28H46O3 and a molecular weight of 430.67 g/mol. Its IUPAC name is (9E)-11,11-dimethyl-12-[(2E,4E)-6-methyl-7-(3-pentan-2-yloxiran-2-yl)hepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one.

Molecular Properties

Compound Name(9E)-11,11-dimethyl-12-[(2E,4E)-6-methyl-7-(3-pentan-2-yloxiran-2-yl)hepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one
PubChem CID140516484
Molecular FormulaC28H46O3
Molecular Weight430.67 g/mol
Exact Mass430.34
IUPAC Name(9E)-11,11-dimethyl-12-[(2E,4E)-6-methyl-7-(3-pentan-2-yloxiran-2-yl)hepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one
SMILESCCCC(C)C1OC1CC(C)/C=C/C=C(\C)C1OC(=O)CCCCCC/C=C/C1(C)C
InChIInChI=1S/C28H46O3/c1-7-15-22(3)26-24(30-26)20-21(2)16-14-17-23(4)27-28(5,6)19-13-11-9-8-10-12-18-25(29)31-27/h13-14,16-17,19,21-22,24,26-27H,7-12,15,18,20H2,1-6H3/b16-14+,19-13+,23-17+
InChIKeyLSUAOENEKBLOFP-KYPFXUOFSA-N
XLogP7.57
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.67
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (9E)-11,11-dimethyl-12-[(2E,4E)-6-methyl-7-(3-pentan-2-yloxiran-2-yl)hepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9E)-11,11-dimethyl-12-[(2E,4E)-6-methyl-7-(3-pentan-2-yloxiran-2-yl)hepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one?
The IUPAC name of (9E)-11,11-dimethyl-12-[(2E,4E)-6-methyl-7-(3-pentan-2-yloxiran-2-yl)hepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one (CID 140516484) is (9E)-11,11-dimethyl-12-[(2E,4E)-6-methyl-7-(3-pentan-2-yloxiran-2-yl)hepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one.
What is the SMILES notation for (9E)-11,11-dimethyl-12-[(2E,4E)-6-methyl-7-(3-pentan-2-yloxiran-2-yl)hepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one?
The canonical SMILES for (9E)-11,11-dimethyl-12-[(2E,4E)-6-methyl-7-(3-pentan-2-yloxiran-2-yl)hepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one is CCCC(C)C1OC1CC(C)/C=C/C=C(\C)C1OC(=O)CCCCCC/C=C/C1(C)C.
What is the InChIKey of (9E)-11,11-dimethyl-12-[(2E,4E)-6-methyl-7-(3-pentan-2-yloxiran-2-yl)hepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one?
The InChIKey is LSUAOENEKBLOFP-KYPFXUOFSA-N. The full InChI is InChI=1S/C28H46O3/c1-7-15-22(3)26-24(30-26)20-21(2)16-14-17-23(4)27-28(5,6)19-13-11-9-8-10-12-18-25(29)31-27/h13-14,16-17,19,21-22,24,26-27H,7-12,15,18,20H2,1-6H3/b16-14+,19-13+,23-17+.
What are the key properties of (9E)-11,11-dimethyl-12-[(2E,4E)-6-methyl-7-(3-pentan-2-yloxiran-2-yl)hepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one?
(9E)-11,11-dimethyl-12-[(2E,4E)-6-methyl-7-(3-pentan-2-yloxiran-2-yl)hepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one has a molecular weight of 430.67 g/mol, XLogP of 7.57, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9E)-11,11-dimethyl-12-[(2E,4E)-6-methyl-7-(3-pentan-2-yloxiran-2-yl)hepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one is sourced from PubChem (CID 140516484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).