methyl (Z)-3-(3-oxocyclohexen-1-yl)oct-2-enoate

C15H22O3 — CID 11845192

IUPACmethyl (Z)-3-(3-oxocyclohexen-1-yl)oct-2-enoate
SMILESCCCCC/C(=C/C(=O)OC)C1=CC(=O)CCC1
InChIInChI=1S/C15H22O3/c1-3-4-5-7-13(11-15(17)18-2)12-8-6-9-14(16)10-12/h10-11H,3-9H2,1-2H3/b13-11-
InChIKeyHGWPPDUTBTXVED-QBFSEMIESA-N
MW250.34 g/mol
LogP3.35
Rot. Bonds6

About methyl (Z)-3-(3-oxocyclohexen-1-yl)oct-2-enoate

methyl (Z)-3-(3-oxocyclohexen-1-yl)oct-2-enoate (PubChem CID 11845192) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is methyl (Z)-3-(3-oxocyclohexen-1-yl)oct-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-(3-oxocyclohexen-1-yl)oct-2-enoate
PubChem CID11845192
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Namemethyl (Z)-3-(3-oxocyclohexen-1-yl)oct-2-enoate
SMILESCCCCC/C(=C/C(=O)OC)C1=CC(=O)CCC1
InChIInChI=1S/C15H22O3/c1-3-4-5-7-13(11-15(17)18-2)12-8-6-9-14(16)10-12/h10-11H,3-9H2,1-2H3/b13-11-
InChIKeyHGWPPDUTBTXVED-QBFSEMIESA-N
XLogP3.35
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-(3-oxocyclohexen-1-yl)oct-2-enoate?
The IUPAC name of methyl (Z)-3-(3-oxocyclohexen-1-yl)oct-2-enoate (CID 11845192) is methyl (Z)-3-(3-oxocyclohexen-1-yl)oct-2-enoate.
What is the SMILES notation for methyl (Z)-3-(3-oxocyclohexen-1-yl)oct-2-enoate?
The canonical SMILES for methyl (Z)-3-(3-oxocyclohexen-1-yl)oct-2-enoate is CCCCC/C(=C/C(=O)OC)C1=CC(=O)CCC1.
What is the InChIKey of methyl (Z)-3-(3-oxocyclohexen-1-yl)oct-2-enoate?
The InChIKey is HGWPPDUTBTXVED-QBFSEMIESA-N. The full InChI is InChI=1S/C15H22O3/c1-3-4-5-7-13(11-15(17)18-2)12-8-6-9-14(16)10-12/h10-11H,3-9H2,1-2H3/b13-11-.
What are the key properties of methyl (Z)-3-(3-oxocyclohexen-1-yl)oct-2-enoate?
methyl (Z)-3-(3-oxocyclohexen-1-yl)oct-2-enoate has a molecular weight of 250.34 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-(3-oxocyclohexen-1-yl)oct-2-enoate is sourced from PubChem (CID 11845192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).