ethyl 6-oxododec-7-ynoate

C14H22O3 — CID 12023271

IUPACethyl 6-oxododec-7-ynoate
SMILESCCCCC#CC(=O)CCCCC(=O)OCC
InChIInChI=1S/C14H22O3/c1-3-5-6-7-10-13(15)11-8-9-12-14(16)17-4-2/h3-6,8-9,11-12H2,1-2H3
InChIKeyBBEQCKJEIVFDCL-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.87
Rot. Bonds8

About ethyl 6-oxododec-7-ynoate

ethyl 6-oxododec-7-ynoate (PubChem CID 12023271) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is ethyl 6-oxododec-7-ynoate.

Molecular Properties

Compound Nameethyl 6-oxododec-7-ynoate
PubChem CID12023271
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Nameethyl 6-oxododec-7-ynoate
SMILESCCCCC#CC(=O)CCCCC(=O)OCC
InChIInChI=1S/C14H22O3/c1-3-5-6-7-10-13(15)11-8-9-12-14(16)17-4-2/h3-6,8-9,11-12H2,1-2H3
InChIKeyBBEQCKJEIVFDCL-UHFFFAOYSA-N
XLogP2.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.87
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_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl undec-5-ynoate
CID 135056494
methyl 8-oxooctadec-9-ynoate
CID 71332554
pentadec-8-yn-7-one
CID 10846701
tetradec-7-yn-6-one
CID 12537067
pentakis(ethyl octanoate);hexane
CID 173194775
ethyl hexanoate;nickel(2+)
CID 162067155
non-4-yn-3-one
CID 10887980
ethyl hexanoate;tungsten
CID 175314088
ethyl tetradecanoate
CID 89052756
CID 87572227
CID 87572227
ethyl hexanoate;titanium
CID 87406037
ethyl hexanoate;mercury
CID 174624991

Frequently Asked Questions

What is the IUPAC name of ethyl 6-oxododec-7-ynoate?
The IUPAC name of ethyl 6-oxododec-7-ynoate (CID 12023271) is ethyl 6-oxododec-7-ynoate.
What is the SMILES notation for ethyl 6-oxododec-7-ynoate?
The canonical SMILES for ethyl 6-oxododec-7-ynoate is CCCCC#CC(=O)CCCCC(=O)OCC.
What is the InChIKey of ethyl 6-oxododec-7-ynoate?
The InChIKey is BBEQCKJEIVFDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-3-5-6-7-10-13(15)11-8-9-12-14(16)17-4-2/h3-6,8-9,11-12H2,1-2H3.
What are the key properties of ethyl 6-oxododec-7-ynoate?
ethyl 6-oxododec-7-ynoate has a molecular weight of 238.33 g/mol, XLogP of 2.87, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-oxododec-7-ynoate is sourced from PubChem (CID 12023271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).