ethyl (2R)-8-oxo-2-(2-oxododec-11-enyl)heptadecanoate

C31H56O4 — CID 58421160

IUPACethyl (2R)-8-oxo-2-(2-oxododec-11-enyl)heptadecanoate
SMILESC=CCCCCCCCCC(=O)C[C@@H](CCCCCC(=O)CCCCCCCCC)C(=O)OCC
InChIInChI=1S/C31H56O4/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/h4,28H,1,5-27H2,2-3H3/t28-/m1/s1
InChIKeyVBTZGEHQZJQBKQ-MUUNZHRXSA-N
MW492.79 g/mol
LogP9.09
Rot. Bonds27

About ethyl (2R)-8-oxo-2-(2-oxododec-11-enyl)heptadecanoate

ethyl (2R)-8-oxo-2-(2-oxododec-11-enyl)heptadecanoate (PubChem CID 58421160) has the molecular formula C31H56O4 and a molecular weight of 492.79 g/mol. Its IUPAC name is ethyl (2R)-8-oxo-2-(2-oxododec-11-enyl)heptadecanoate.

Molecular Properties

Compound Nameethyl (2R)-8-oxo-2-(2-oxododec-11-enyl)heptadecanoate
PubChem CID58421160
Molecular FormulaC31H56O4
Molecular Weight492.79 g/mol
Exact Mass492.42
IUPAC Nameethyl (2R)-8-oxo-2-(2-oxododec-11-enyl)heptadecanoate
SMILESC=CCCCCCCCCC(=O)C[C@@H](CCCCCC(=O)CCCCCCCCC)C(=O)OCC
InChIInChI=1S/C31H56O4/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/h4,28H,1,5-27H2,2-3H3/t28-/m1/s1
InChIKeyVBTZGEHQZJQBKQ-MUUNZHRXSA-N
XLogP9.09
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.79
LogP ≤ 59.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 23615635
Hexyldecyl Oleate
CID 6433037
Octyldodecyl Oleate
CID 6436561
Isodecyl Oleate
CID 6436737
Ethylhexyl Oleate
CID 6438028
Butyloctyl Oleate
CID 71587487
Dioctyldodecyl Dimer Dilinoleate
CID 101761572
Ethyl 11-(cyclopent-2-en-1-yl)undecanoate
CID 19082
Octyldodecyl Erucate
CID 57478457
Ethyl 13-cyclopent-2-en-1-yltridecanoate
CID 2700
ethyl 13-[(1R)-cyclopent-2-en-1-yl]tridecanoate
CID 40467981
Dihydro-3-(octadecenyl)furan-2,5-dione
CID 120045

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-8-oxo-2-(2-oxododec-11-enyl)heptadecanoate?
The IUPAC name of ethyl (2R)-8-oxo-2-(2-oxododec-11-enyl)heptadecanoate (CID 58421160) is ethyl (2R)-8-oxo-2-(2-oxododec-11-enyl)heptadecanoate.
What is the SMILES notation for ethyl (2R)-8-oxo-2-(2-oxododec-11-enyl)heptadecanoate?
The canonical SMILES for ethyl (2R)-8-oxo-2-(2-oxododec-11-enyl)heptadecanoate is 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?
The InChIKey is VBTZGEHQZJQBKQ-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H56O4/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/h4,28H,1,5-27H2,2-3H3/t28-/m1/s1.
What are the key properties of ethyl (2R)-8-oxo-2-(2-oxododec-11-enyl)heptadecanoate?
ethyl (2R)-8-oxo-2-(2-oxododec-11-enyl)heptadecanoate has a molecular weight of 492.79 g/mol, XLogP of 9.09, 27 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-8-oxo-2-(2-oxododec-11-enyl)heptadecanoate is sourced from PubChem (CID 58421160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).