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

C28H46O3 — CID 90929236

IUPAC7,11-dimethyl-12-[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=CC=C(C)C1OC(=O)CCCCC(C)CC=CC1C
InChIInChI=1S/C28H46O3/c1-7-12-22(4)28-25(30-28)19-21(3)15-11-17-24(6)27-23(5)16-10-14-20(2)13-8-9-18-26(29)31-27/h10-11,15-17,20-23,25,27-28H,7-9,12-14,18-19H2,1-6H3
InChIKeyILDSJKABZDSACE-UHFFFAOYSA-N
MW430.67 g/mol
LogP7.42
Rot. Bonds8

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

7,11-dimethyl-12-[6-methyl-7-(3-pentan-2-yloxiran-2-yl)hepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one (PubChem CID 90929236) has the molecular formula C28H46O3 and a molecular weight of 430.67 g/mol. Its IUPAC name is 7,11-dimethyl-12-[6-methyl-7-(3-pentan-2-yloxiran-2-yl)hepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one.

Molecular Properties

Compound Name7,11-dimethyl-12-[6-methyl-7-(3-pentan-2-yloxiran-2-yl)hepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one
PubChem CID90929236
Molecular FormulaC28H46O3
Molecular Weight430.67 g/mol
Exact Mass430.34
IUPAC Name7,11-dimethyl-12-[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=CC=C(C)C1OC(=O)CCCCC(C)CC=CC1C
InChIInChI=1S/C28H46O3/c1-7-12-22(4)28-25(30-28)19-21(3)15-11-17-24(6)27-23(5)16-10-14-20(2)13-8-9-18-26(29)31-27/h10-11,15-17,20-23,25,27-28H,7-9,12-14,18-19H2,1-6H3
InChIKeyILDSJKABZDSACE-UHFFFAOYSA-N
XLogP7.42
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 ≤ 57.42
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 7,11-dimethyl-12-[6-methyl-7-(3-pentan-2-yloxiran-2-yl)hepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7,11-dimethyl-12-[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 7,11-dimethyl-12-[6-methyl-7-(3-pentan-2-yloxiran-2-yl)hepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one (CID 90929236) is 7,11-dimethyl-12-[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 7,11-dimethyl-12-[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 7,11-dimethyl-12-[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=CC=C(C)C1OC(=O)CCCCC(C)CC=CC1C.
What is the InChIKey of 7,11-dimethyl-12-[6-methyl-7-(3-pentan-2-yloxiran-2-yl)hepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one?
The InChIKey is ILDSJKABZDSACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46O3/c1-7-12-22(4)28-25(30-28)19-21(3)15-11-17-24(6)27-23(5)16-10-14-20(2)13-8-9-18-26(29)31-27/h10-11,15-17,20-23,25,27-28H,7-9,12-14,18-19H2,1-6H3.
What are the key properties of 7,11-dimethyl-12-[6-methyl-7-(3-pentan-2-yloxiran-2-yl)hepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one?
7,11-dimethyl-12-[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 7.42, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,11-dimethyl-12-[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 90929236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).