[2-formyl-6-methyl-9-(6-methylhept-5-en-2-yl)cyclonona-2,5-dien-1-yl]methyl acetate

C22H34O3 — CID 74000117

IUPAC[2-formyl-6-methyl-9-(6-methylhept-5-en-2-yl)cyclonona-2,5-dien-1-yl]methyl acetate
SMILESCC(=O)OCC1C(C=O)=CCC=C(C)CCC1C(C)CCC=C(C)C
InChIInChI=1S/C22H34O3/c1-16(2)8-6-10-18(4)21-13-12-17(3)9-7-11-20(14-23)22(21)15-25-19(5)24/h8-9,11,14,18,21-22H,6-7,10,12-13,15H2,1-5H3
InChIKeyVKIRISYSFIXHFV-UHFFFAOYSA-N
MW346.51 g/mol
LogP5.42
Rot. Bonds7

About [2-formyl-6-methyl-9-(6-methylhept-5-en-2-yl)cyclonona-2,5-dien-1-yl]methyl acetate

[2-formyl-6-methyl-9-(6-methylhept-5-en-2-yl)cyclonona-2,5-dien-1-yl]methyl acetate (PubChem CID 74000117) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is [2-formyl-6-methyl-9-(6-methylhept-5-en-2-yl)cyclonona-2,5-dien-1-yl]methyl acetate.

Molecular Properties

Compound Name[2-formyl-6-methyl-9-(6-methylhept-5-en-2-yl)cyclonona-2,5-dien-1-yl]methyl acetate
PubChem CID74000117
Molecular FormulaC22H34O3
Molecular Weight346.51 g/mol
Exact Mass346.25
IUPAC Name[2-formyl-6-methyl-9-(6-methylhept-5-en-2-yl)cyclonona-2,5-dien-1-yl]methyl acetate
SMILESCC(=O)OCC1C(C=O)=CCC=C(C)CCC1C(C)CCC=C(C)C
InChIInChI=1S/C22H34O3/c1-16(2)8-6-10-18(4)21-13-12-17(3)9-7-11-20(14-23)22(21)15-25-19(5)24/h8-9,11,14,18,21-22H,6-7,10,12-13,15H2,1-5H3
InChIKeyVKIRISYSFIXHFV-UHFFFAOYSA-N
XLogP5.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.51
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-formyl-6-methyl-9-(6-methylhept-5-en-2-yl)cyclonona-2,5-dien-1-yl]methyl acetate?
The IUPAC name of [2-formyl-6-methyl-9-(6-methylhept-5-en-2-yl)cyclonona-2,5-dien-1-yl]methyl acetate (CID 74000117) is [2-formyl-6-methyl-9-(6-methylhept-5-en-2-yl)cyclonona-2,5-dien-1-yl]methyl acetate.
What is the SMILES notation for [2-formyl-6-methyl-9-(6-methylhept-5-en-2-yl)cyclonona-2,5-dien-1-yl]methyl acetate?
The canonical SMILES for [2-formyl-6-methyl-9-(6-methylhept-5-en-2-yl)cyclonona-2,5-dien-1-yl]methyl acetate is CC(=O)OCC1C(C=O)=CCC=C(C)CCC1C(C)CCC=C(C)C.
What is the InChIKey of [2-formyl-6-methyl-9-(6-methylhept-5-en-2-yl)cyclonona-2,5-dien-1-yl]methyl acetate?
The InChIKey is VKIRISYSFIXHFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O3/c1-16(2)8-6-10-18(4)21-13-12-17(3)9-7-11-20(14-23)22(21)15-25-19(5)24/h8-9,11,14,18,21-22H,6-7,10,12-13,15H2,1-5H3.
What are the key properties of [2-formyl-6-methyl-9-(6-methylhept-5-en-2-yl)cyclonona-2,5-dien-1-yl]methyl acetate?
[2-formyl-6-methyl-9-(6-methylhept-5-en-2-yl)cyclonona-2,5-dien-1-yl]methyl acetate has a molecular weight of 346.51 g/mol, XLogP of 5.42, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-formyl-6-methyl-9-(6-methylhept-5-en-2-yl)cyclonona-2,5-dien-1-yl]methyl acetate is sourced from PubChem (CID 74000117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).