7-methyl-12-[6-methyl-7-[3-(2-methylpentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one

C28H46O3 — CID 91501812

IUPAC7-methyl-12-[6-methyl-7-[3-(2-methylpentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one
SMILESCCCC(C)(C)C1OC1CC(C)C=CC=C(C)C1CC=CCC(C)CCCCC(=O)O1
InChIInChI=1S/C28H46O3/c1-7-19-28(5,6)27-25(31-27)20-22(3)15-12-16-23(4)24-17-10-8-13-21(2)14-9-11-18-26(29)30-24/h8,10,12,15-16,21-22,24-25,27H,7,9,11,13-14,17-20H2,1-6H3
InChIKeyBGMREJAGTPSNHA-UHFFFAOYSA-N
MW430.67 g/mol
LogP7.57
Rot. Bonds8

About 7-methyl-12-[6-methyl-7-[3-(2-methylpentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one

7-methyl-12-[6-methyl-7-[3-(2-methylpentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one (PubChem CID 91501812) has the molecular formula C28H46O3 and a molecular weight of 430.67 g/mol. Its IUPAC name is 7-methyl-12-[6-methyl-7-[3-(2-methylpentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one.

Molecular Properties

Compound Name7-methyl-12-[6-methyl-7-[3-(2-methylpentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one
PubChem CID91501812
Molecular FormulaC28H46O3
Molecular Weight430.67 g/mol
Exact Mass430.34
IUPAC Name7-methyl-12-[6-methyl-7-[3-(2-methylpentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one
SMILESCCCC(C)(C)C1OC1CC(C)C=CC=C(C)C1CC=CCC(C)CCCCC(=O)O1
InChIInChI=1S/C28H46O3/c1-7-19-28(5,6)27-25(31-27)20-22(3)15-12-16-23(4)24-17-10-8-13-21(2)14-9-11-18-26(29)30-24/h8,10,12,15-16,21-22,24-25,27H,7,9,11,13-14,17-20H2,1-6H3
InChIKeyBGMREJAGTPSNHA-UHFFFAOYSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-12-[6-methyl-7-[3-(2-methylpentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one?
The IUPAC name of 7-methyl-12-[6-methyl-7-[3-(2-methylpentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one (CID 91501812) is 7-methyl-12-[6-methyl-7-[3-(2-methylpentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one.
What is the SMILES notation for 7-methyl-12-[6-methyl-7-[3-(2-methylpentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one?
The canonical SMILES for 7-methyl-12-[6-methyl-7-[3-(2-methylpentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one is CCCC(C)(C)C1OC1CC(C)C=CC=C(C)C1CC=CCC(C)CCCCC(=O)O1.
What is the InChIKey of 7-methyl-12-[6-methyl-7-[3-(2-methylpentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one?
The InChIKey is BGMREJAGTPSNHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46O3/c1-7-19-28(5,6)27-25(31-27)20-22(3)15-12-16-23(4)24-17-10-8-13-21(2)14-9-11-18-26(29)30-24/h8,10,12,15-16,21-22,24-25,27H,7,9,11,13-14,17-20H2,1-6H3.
What are the key properties of 7-methyl-12-[6-methyl-7-[3-(2-methylpentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one?
7-methyl-12-[6-methyl-7-[3-(2-methylpentan-2-yl)oxiran-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 7-methyl-12-[6-methyl-7-[3-(2-methylpentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one is sourced from PubChem (CID 91501812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).