ethyl 2-formyl-6-methyl-2-(4-methylpent-3-enyl)hept-5-enoate

C17H28O3 — CID 24808684

IUPACethyl 2-formyl-6-methyl-2-(4-methylpent-3-enyl)hept-5-enoate
SMILESCCOC(=O)C(C=O)(CCC=C(C)C)CCC=C(C)C
InChIInChI=1S/C17H28O3/c1-6-20-16(19)17(13-18,11-7-9-14(2)3)12-8-10-15(4)5/h9-10,13H,6-8,11-12H2,1-5H3
InChIKeyCGMHFKGVCQPEIU-UHFFFAOYSA-N
MW280.41 g/mol
LogP4.23
Rot. Bonds9

About ethyl 2-formyl-6-methyl-2-(4-methylpent-3-enyl)hept-5-enoate

ethyl 2-formyl-6-methyl-2-(4-methylpent-3-enyl)hept-5-enoate (PubChem CID 24808684) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is ethyl 2-formyl-6-methyl-2-(4-methylpent-3-enyl)hept-5-enoate.

Molecular Properties

Compound Nameethyl 2-formyl-6-methyl-2-(4-methylpent-3-enyl)hept-5-enoate
PubChem CID24808684
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Nameethyl 2-formyl-6-methyl-2-(4-methylpent-3-enyl)hept-5-enoate
SMILESCCOC(=O)C(C=O)(CCC=C(C)C)CCC=C(C)C
InChIInChI=1S/C17H28O3/c1-6-20-16(19)17(13-18,11-7-9-14(2)3)12-8-10-15(4)5/h9-10,13H,6-8,11-12H2,1-5H3
InChIKeyCGMHFKGVCQPEIU-UHFFFAOYSA-N
XLogP4.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-formyl-6-methyl-2-(4-methylpent-3-enyl)hept-5-enoate?
The IUPAC name of ethyl 2-formyl-6-methyl-2-(4-methylpent-3-enyl)hept-5-enoate (CID 24808684) is ethyl 2-formyl-6-methyl-2-(4-methylpent-3-enyl)hept-5-enoate.
What is the SMILES notation for ethyl 2-formyl-6-methyl-2-(4-methylpent-3-enyl)hept-5-enoate?
The canonical SMILES for ethyl 2-formyl-6-methyl-2-(4-methylpent-3-enyl)hept-5-enoate is CCOC(=O)C(C=O)(CCC=C(C)C)CCC=C(C)C.
What is the InChIKey of ethyl 2-formyl-6-methyl-2-(4-methylpent-3-enyl)hept-5-enoate?
The InChIKey is CGMHFKGVCQPEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O3/c1-6-20-16(19)17(13-18,11-7-9-14(2)3)12-8-10-15(4)5/h9-10,13H,6-8,11-12H2,1-5H3.
What are the key properties of ethyl 2-formyl-6-methyl-2-(4-methylpent-3-enyl)hept-5-enoate?
ethyl 2-formyl-6-methyl-2-(4-methylpent-3-enyl)hept-5-enoate has a molecular weight of 280.41 g/mol, XLogP of 4.23, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-formyl-6-methyl-2-(4-methylpent-3-enyl)hept-5-enoate is sourced from PubChem (CID 24808684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).