ethyl 7,11-dimethyl-3-oxododec-4-enoate

C16H28O3 — CID 86015486

IUPACethyl 7,11-dimethyl-3-oxododec-4-enoate
SMILESCCOC(=O)CC(=O)C=CCC(C)CCCC(C)C
InChIInChI=1S/C16H28O3/c1-5-19-16(18)12-15(17)11-7-10-14(4)9-6-8-13(2)3/h7,11,13-14H,5-6,8-10,12H2,1-4H3
InChIKeyOARJAJLZEIPBDH-UHFFFAOYSA-N
MW268.40 g/mol
LogP3.92
Rot. Bonds10

About ethyl 7,11-dimethyl-3-oxododec-4-enoate

ethyl 7,11-dimethyl-3-oxododec-4-enoate (PubChem CID 86015486) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is ethyl 7,11-dimethyl-3-oxododec-4-enoate.

Molecular Properties

Compound Nameethyl 7,11-dimethyl-3-oxododec-4-enoate
PubChem CID86015486
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Nameethyl 7,11-dimethyl-3-oxododec-4-enoate
SMILESCCOC(=O)CC(=O)C=CCC(C)CCCC(C)C
InChIInChI=1S/C16H28O3/c1-5-19-16(18)12-15(17)11-7-10-14(4)9-6-8-13(2)3/h7,11,13-14H,5-6,8-10,12H2,1-4H3
InChIKeyOARJAJLZEIPBDH-UHFFFAOYSA-N
XLogP3.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 7,11-dimethyl-3-oxododec-4-enoate?
The IUPAC name of ethyl 7,11-dimethyl-3-oxododec-4-enoate (CID 86015486) is ethyl 7,11-dimethyl-3-oxododec-4-enoate.
What is the SMILES notation for ethyl 7,11-dimethyl-3-oxododec-4-enoate?
The canonical SMILES for ethyl 7,11-dimethyl-3-oxododec-4-enoate is CCOC(=O)CC(=O)C=CCC(C)CCCC(C)C.
What is the InChIKey of ethyl 7,11-dimethyl-3-oxododec-4-enoate?
The InChIKey is OARJAJLZEIPBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O3/c1-5-19-16(18)12-15(17)11-7-10-14(4)9-6-8-13(2)3/h7,11,13-14H,5-6,8-10,12H2,1-4H3.
What are the key properties of ethyl 7,11-dimethyl-3-oxododec-4-enoate?
ethyl 7,11-dimethyl-3-oxododec-4-enoate has a molecular weight of 268.40 g/mol, XLogP of 3.92, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7,11-dimethyl-3-oxododec-4-enoate is sourced from PubChem (CID 86015486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).