2,6,7-trimethyl-3-(4-methyl-5-propyloctan-4-yl)-4-propan-2-ylidene-3,5-dihydro-2H-oxepine

C24H44O — CID 123638864

IUPAC2,6,7-trimethyl-3-(4-methyl-5-propyloctan-4-yl)-4-propan-2-ylidene-3,5-dihydro-2H-oxepine
SMILESCCCC(CCC)C(C)(CCC)C1C(=C(C)C)CC(C)=C(C)OC1C
InChIInChI=1S/C24H44O/c1-10-13-21(14-11-2)24(9,15-12-3)23-20(8)25-19(7)18(6)16-22(23)17(4)5/h20-21,23H,10-16H2,1-9H3
InChIKeyLLANIXNVYDRHMI-UHFFFAOYSA-N
MW348.62 g/mol
LogP8.06
Rot. Bonds8

About 2,6,7-trimethyl-3-(4-methyl-5-propyloctan-4-yl)-4-propan-2-ylidene-3,5-dihydro-2H-oxepine

2,6,7-trimethyl-3-(4-methyl-5-propyloctan-4-yl)-4-propan-2-ylidene-3,5-dihydro-2H-oxepine (PubChem CID 123638864) has the molecular formula C24H44O and a molecular weight of 348.62 g/mol. Its IUPAC name is 2,6,7-trimethyl-3-(4-methyl-5-propyloctan-4-yl)-4-propan-2-ylidene-3,5-dihydro-2H-oxepine.

Molecular Properties

Compound Name2,6,7-trimethyl-3-(4-methyl-5-propyloctan-4-yl)-4-propan-2-ylidene-3,5-dihydro-2H-oxepine
PubChem CID123638864
Molecular FormulaC24H44O
Molecular Weight348.62 g/mol
Exact Mass348.34
IUPAC Name2,6,7-trimethyl-3-(4-methyl-5-propyloctan-4-yl)-4-propan-2-ylidene-3,5-dihydro-2H-oxepine
SMILESCCCC(CCC)C(C)(CCC)C1C(=C(C)C)CC(C)=C(C)OC1C
InChIInChI=1S/C24H44O/c1-10-13-21(14-11-2)24(9,15-12-3)23-20(8)25-19(7)18(6)16-22(23)17(4)5/h20-21,23H,10-16H2,1-9H3
InChIKeyLLANIXNVYDRHMI-UHFFFAOYSA-N
XLogP8.06
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.62
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6,7-trimethyl-3-(4-methyl-5-propyloctan-4-yl)-4-propan-2-ylidene-3,5-dihydro-2H-oxepine?
The IUPAC name of 2,6,7-trimethyl-3-(4-methyl-5-propyloctan-4-yl)-4-propan-2-ylidene-3,5-dihydro-2H-oxepine (CID 123638864) is 2,6,7-trimethyl-3-(4-methyl-5-propyloctan-4-yl)-4-propan-2-ylidene-3,5-dihydro-2H-oxepine.
What is the SMILES notation for 2,6,7-trimethyl-3-(4-methyl-5-propyloctan-4-yl)-4-propan-2-ylidene-3,5-dihydro-2H-oxepine?
The canonical SMILES for 2,6,7-trimethyl-3-(4-methyl-5-propyloctan-4-yl)-4-propan-2-ylidene-3,5-dihydro-2H-oxepine is CCCC(CCC)C(C)(CCC)C1C(=C(C)C)CC(C)=C(C)OC1C.
What is the InChIKey of 2,6,7-trimethyl-3-(4-methyl-5-propyloctan-4-yl)-4-propan-2-ylidene-3,5-dihydro-2H-oxepine?
The InChIKey is LLANIXNVYDRHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44O/c1-10-13-21(14-11-2)24(9,15-12-3)23-20(8)25-19(7)18(6)16-22(23)17(4)5/h20-21,23H,10-16H2,1-9H3.
What are the key properties of 2,6,7-trimethyl-3-(4-methyl-5-propyloctan-4-yl)-4-propan-2-ylidene-3,5-dihydro-2H-oxepine?
2,6,7-trimethyl-3-(4-methyl-5-propyloctan-4-yl)-4-propan-2-ylidene-3,5-dihydro-2H-oxepine has a molecular weight of 348.62 g/mol, XLogP of 8.06, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,7-trimethyl-3-(4-methyl-5-propyloctan-4-yl)-4-propan-2-ylidene-3,5-dihydro-2H-oxepine is sourced from PubChem (CID 123638864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).