ethyl (2R)-8-oxo-2-(2-oxododec-11-enyl)heptadecanoate;ethyl (2R)-4-oxo-2-(6-oxooct-7-enyl)tridecanoate

C54H96O8 — CID 123572468

IUPACethyl (2R)-8-oxo-2-(2-oxododec-11-enyl)heptadecanoate;ethyl (2R)-4-oxo-2-(6-oxooct-7-enyl)tridecanoate
SMILESC=CC(=O)CCCCC[C@H](CC(=O)CCCCCCCCC)C(=O)OCC.C=CCCCCCCCCC(=O)C[C@@H](CCCCCC(=O)CCCCCCCCC)C(=O)OCC
InChIInChI=1S/C31H56O4.C23H40O4/c1-4-7-9-11-13-15-17-21-26-30(33)27-28(31(34)35-6-3)23-19-18-22-25-29(32)24-20-16-14-12-10-8-5-2;1-4-7-8-9-10-11-14-18-22(25)19-20(23(26)27-6-3)16-13-12-15-17-21(24)5-2/h4,28H,1,5-27H2,2-3H3;5,20H,2,4,6-19H2,1,3H3/t28-;20-/m11/s1
InChIKeyHGZLCNXPSOSUMQ-SPYOBBJRSA-N
MW873.35 g/mol
LogP15.06
Rot. Bonds46

About ethyl (2R)-8-oxo-2-(2-oxododec-11-enyl)heptadecanoate;ethyl (2R)-4-oxo-2-(6-oxooct-7-enyl)tridecanoate

ethyl (2R)-8-oxo-2-(2-oxododec-11-enyl)heptadecanoate;ethyl (2R)-4-oxo-2-(6-oxooct-7-enyl)tridecanoate (PubChem CID 123572468) has the molecular formula C54H96O8 and a molecular weight of 873.35 g/mol. Its IUPAC name is ethyl (2R)-8-oxo-2-(2-oxododec-11-enyl)heptadecanoate;ethyl (2R)-4-oxo-2-(6-oxooct-7-enyl)tridecanoate.

Molecular Properties

Compound Nameethyl (2R)-8-oxo-2-(2-oxododec-11-enyl)heptadecanoate;ethyl (2R)-4-oxo-2-(6-oxooct-7-enyl)tridecanoate
PubChem CID123572468
Molecular FormulaC54H96O8
Molecular Weight873.35 g/mol
Exact Mass872.71
IUPAC Nameethyl (2R)-8-oxo-2-(2-oxododec-11-enyl)heptadecanoate;ethyl (2R)-4-oxo-2-(6-oxooct-7-enyl)tridecanoate
SMILESC=CC(=O)CCCCC[C@H](CC(=O)CCCCCCCCC)C(=O)OCC.C=CCCCCCCCCC(=O)C[C@@H](CCCCCC(=O)CCCCCCCCC)C(=O)OCC
InChIInChI=1S/C31H56O4.C23H40O4/c1-4-7-9-11-13-15-17-21-26-30(33)27-28(31(34)35-6-3)23-19-18-22-25-29(32)24-20-16-14-12-10-8-5-2;1-4-7-8-9-10-11-14-18-22(25)19-20(23(26)27-6-3)16-13-12-15-17-21(24)5-2/h4,28H,1,5-27H2,2-3H3;5,20H,2,4,6-19H2,1,3H3/t28-;20-/m11/s1
InChIKeyHGZLCNXPSOSUMQ-SPYOBBJRSA-N
XLogP15.06
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds46
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.35
LogP ≤ 515.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 (2R)-8-oxo-2-(2-oxododec-11-enyl)heptadecanoate;ethyl (2R)-4-oxo-2-(6-oxooct-7-enyl)tridecanoate?
The IUPAC name of ethyl (2R)-8-oxo-2-(2-oxododec-11-enyl)heptadecanoate;ethyl (2R)-4-oxo-2-(6-oxooct-7-enyl)tridecanoate (CID 123572468) is ethyl (2R)-8-oxo-2-(2-oxododec-11-enyl)heptadecanoate;ethyl (2R)-4-oxo-2-(6-oxooct-7-enyl)tridecanoate.
What is the SMILES notation for ethyl (2R)-8-oxo-2-(2-oxododec-11-enyl)heptadecanoate;ethyl (2R)-4-oxo-2-(6-oxooct-7-enyl)tridecanoate?
The canonical SMILES for ethyl (2R)-8-oxo-2-(2-oxododec-11-enyl)heptadecanoate;ethyl (2R)-4-oxo-2-(6-oxooct-7-enyl)tridecanoate is C=CC(=O)CCCCC[C@H](CC(=O)CCCCCCCCC)C(=O)OCC.C=CCCCCCCCCC(=O)C[C@@H](CCCCCC(=O)CCCCCCCCC)C(=O)OCC.
What is the InChIKey of ethyl (2R)-8-oxo-2-(2-oxododec-11-enyl)heptadecanoate;ethyl (2R)-4-oxo-2-(6-oxooct-7-enyl)tridecanoate?
The InChIKey is HGZLCNXPSOSUMQ-SPYOBBJRSA-N. The full InChI is InChI=1S/C31H56O4.C23H40O4/c1-4-7-9-11-13-15-17-21-26-30(33)27-28(31(34)35-6-3)23-19-18-22-25-29(32)24-20-16-14-12-10-8-5-2;1-4-7-8-9-10-11-14-18-22(25)19-20(23(26)27-6-3)16-13-12-15-17-21(24)5-2/h4,28H,1,5-27H2,2-3H3;5,20H,2,4,6-19H2,1,3H3/t28-;20-/m11/s1.
What are the key properties of ethyl (2R)-8-oxo-2-(2-oxododec-11-enyl)heptadecanoate;ethyl (2R)-4-oxo-2-(6-oxooct-7-enyl)tridecanoate?
ethyl (2R)-8-oxo-2-(2-oxododec-11-enyl)heptadecanoate;ethyl (2R)-4-oxo-2-(6-oxooct-7-enyl)tridecanoate has a molecular weight of 873.35 g/mol, XLogP of 15.06, 46 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-8-oxo-2-(2-oxododec-11-enyl)heptadecanoate;ethyl (2R)-4-oxo-2-(6-oxooct-7-enyl)tridecanoate is sourced from PubChem (CID 123572468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).