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

C29H48O3 — CID 140516486

IUPAC(9E)-7,7,11-trimethyl-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)CCCCC(C)(C)C/C=C/C1C
InChIInChI=1S/C29H48O3/c1-8-13-22(3)28-25(31-28)20-21(2)14-11-15-23(4)27-24(5)16-12-19-29(6,7)18-10-9-17-26(30)32-27/h11-12,14-16,21-22,24-25,27-28H,8-10,13,17-20H2,1-7H3/b14-11+,16-12+,23-15+
InChIKeyPQSMNQOSNJDVPK-SVGSWLHMSA-N
MW444.70 g/mol
LogP7.81
Rot. Bonds8

About (9E)-7,7,11-trimethyl-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)-7,7,11-trimethyl-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 140516486) has the molecular formula C29H48O3 and a molecular weight of 444.70 g/mol. Its IUPAC name is (9E)-7,7,11-trimethyl-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)-7,7,11-trimethyl-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 CID140516486
Molecular FormulaC29H48O3
Molecular Weight444.70 g/mol
Exact Mass444.36
IUPAC Name(9E)-7,7,11-trimethyl-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)CCCCC(C)(C)C/C=C/C1C
InChIInChI=1S/C29H48O3/c1-8-13-22(3)28-25(31-28)20-21(2)14-11-15-23(4)27-24(5)16-12-19-29(6,7)18-10-9-17-26(30)32-27/h11-12,14-16,21-22,24-25,27-28H,8-10,13,17-20H2,1-7H3/b14-11+,16-12+,23-15+
InChIKeyPQSMNQOSNJDVPK-SVGSWLHMSA-N
XLogP7.81
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.70
LogP ≤ 57.81
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'}

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Frequently Asked Questions

What is the IUPAC name of (9E)-7,7,11-trimethyl-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)-7,7,11-trimethyl-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 140516486) is (9E)-7,7,11-trimethyl-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)-7,7,11-trimethyl-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)-7,7,11-trimethyl-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)CCCCC(C)(C)C/C=C/C1C.
What is the InChIKey of (9E)-7,7,11-trimethyl-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 PQSMNQOSNJDVPK-SVGSWLHMSA-N. The full InChI is InChI=1S/C29H48O3/c1-8-13-22(3)28-25(31-28)20-21(2)14-11-15-23(4)27-24(5)16-12-19-29(6,7)18-10-9-17-26(30)32-27/h11-12,14-16,21-22,24-25,27-28H,8-10,13,17-20H2,1-7H3/b14-11+,16-12+,23-15+.
What are the key properties of (9E)-7,7,11-trimethyl-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)-7,7,11-trimethyl-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 444.70 g/mol, XLogP of 7.81, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9E)-7,7,11-trimethyl-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 140516486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).