ethyl (2R)-4-oxo-2-(6-oxooct-7-enyl)tridecanoate

C23H40O4 — CID 58421170

IUPACethyl (2R)-4-oxo-2-(6-oxooct-7-enyl)tridecanoate
SMILESC=CC(=O)CCCCC[C@H](CC(=O)CCCCCCCCC)C(=O)OCC
InChIInChI=1S/C23H40O4/c1-4-7-8-9-10-11-14-18-22(25)19-20(23(26)27-6-3)16-13-12-15-17-21(24)5-2/h5,20H,2,4,6-19H2,1,3H3/t20-/m1/s1
InChIKeyCIACXJYADXMQBU-HXUWFJFHSA-N
MW380.57 g/mol
LogP5.97
Rot. Bonds19

About ethyl (2R)-4-oxo-2-(6-oxooct-7-enyl)tridecanoate

ethyl (2R)-4-oxo-2-(6-oxooct-7-enyl)tridecanoate (PubChem CID 58421170) has the molecular formula C23H40O4 and a molecular weight of 380.57 g/mol. Its IUPAC name is ethyl (2R)-4-oxo-2-(6-oxooct-7-enyl)tridecanoate.

Molecular Properties

Compound Nameethyl (2R)-4-oxo-2-(6-oxooct-7-enyl)tridecanoate
PubChem CID58421170
Molecular FormulaC23H40O4
Molecular Weight380.57 g/mol
Exact Mass380.29
IUPAC Nameethyl (2R)-4-oxo-2-(6-oxooct-7-enyl)tridecanoate
SMILESC=CC(=O)CCCCC[C@H](CC(=O)CCCCCCCCC)C(=O)OCC
InChIInChI=1S/C23H40O4/c1-4-7-8-9-10-11-14-18-22(25)19-20(23(26)27-6-3)16-13-12-15-17-21(24)5-2/h5,20H,2,4,6-19H2,1,3H3/t20-/m1/s1
InChIKeyCIACXJYADXMQBU-HXUWFJFHSA-N
XLogP5.97
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.57
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

[(1R,2R,6S,10R,13R)-2,6,10-trimethyl-4,9-dioxo-13-prop-1-en-2-ylcyclotetradecyl] acetate
CID 71508212
[(1R,2R,5R,7R,8R,12S)-7-acetyloxy-2,8,12-trimethyl-10-oxo-5-prop-1-en-2-ylcyclotetradecyl] acetate
CID 71508213
[(1R,2R,5R,7R,8R,12R)-7-acetyloxy-2,8,12-trimethyl-10-oxo-5-prop-1-en-2-ylcyclotetradecyl] acetate
CID 71508214
[(1S,2R,5S,7R,8R,12S)-7-acetyloxy-2,8,12-trimethyl-10-oxo-5-prop-1-en-2-ylcyclotetradecyl] acetate
CID 163046380
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Sebacic acid, isohexyl pent-4-enyl ester
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7-O-ethyl 1-O-methyl 2-(2-methylprop-2-enyl)-4-oxoheptanedioate
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7-Octenoic acid, 4-oxo-3-(1-oxo-4-penten-1-yl)-, ethyl ester
CID 12000590
Methyl 4-oxo-2-(prop-2-en-1-yl)decanoate
CID 15046989
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CID 102509341
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CID 134916533

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-4-oxo-2-(6-oxooct-7-enyl)tridecanoate?
The IUPAC name of ethyl (2R)-4-oxo-2-(6-oxooct-7-enyl)tridecanoate (CID 58421170) is ethyl (2R)-4-oxo-2-(6-oxooct-7-enyl)tridecanoate.
What is the SMILES notation for ethyl (2R)-4-oxo-2-(6-oxooct-7-enyl)tridecanoate?
The canonical SMILES for ethyl (2R)-4-oxo-2-(6-oxooct-7-enyl)tridecanoate is C=CC(=O)CCCCC[C@H](CC(=O)CCCCCCCCC)C(=O)OCC.
What is the InChIKey of ethyl (2R)-4-oxo-2-(6-oxooct-7-enyl)tridecanoate?
The InChIKey is CIACXJYADXMQBU-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H40O4/c1-4-7-8-9-10-11-14-18-22(25)19-20(23(26)27-6-3)16-13-12-15-17-21(24)5-2/h5,20H,2,4,6-19H2,1,3H3/t20-/m1/s1.
What are the key properties of ethyl (2R)-4-oxo-2-(6-oxooct-7-enyl)tridecanoate?
ethyl (2R)-4-oxo-2-(6-oxooct-7-enyl)tridecanoate has a molecular weight of 380.57 g/mol, XLogP of 5.97, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-4-oxo-2-(6-oxooct-7-enyl)tridecanoate is sourced from PubChem (CID 58421170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).