ethyl (2E,6E,10E)-12-(diethylamino)-3,7,11-trimethyl-12-oxododeca-2,6,10-trienoate

C21H35NO3 — CID 15069755

IUPACethyl (2E,6E,10E)-12-(diethylamino)-3,7,11-trimethyl-12-oxododeca-2,6,10-trienoate
SMILESCCOC(=O)/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)N(CC)CC
InChIInChI=1S/C21H35NO3/c1-7-22(8-2)21(24)19(6)15-11-13-17(4)12-10-14-18(5)16-20(23)25-9-3/h12,15-16H,7-11,13-14H2,1-6H3/b17-12+,18-16+,19-15+
InChIKeyWXCWVCKIQNBYQS-OROJUONGSA-N
MW349.52 g/mol
LogP4.82
Rot. Bonds11

About ethyl (2E,6E,10E)-12-(diethylamino)-3,7,11-trimethyl-12-oxododeca-2,6,10-trienoate

ethyl (2E,6E,10E)-12-(diethylamino)-3,7,11-trimethyl-12-oxododeca-2,6,10-trienoate (PubChem CID 15069755) has the molecular formula C21H35NO3 and a molecular weight of 349.52 g/mol. Its IUPAC name is ethyl (2E,6E,10E)-12-(diethylamino)-3,7,11-trimethyl-12-oxododeca-2,6,10-trienoate.

Molecular Properties

Compound Nameethyl (2E,6E,10E)-12-(diethylamino)-3,7,11-trimethyl-12-oxododeca-2,6,10-trienoate
PubChem CID15069755
Molecular FormulaC21H35NO3
Molecular Weight349.52 g/mol
Exact Mass349.26
IUPAC Nameethyl (2E,6E,10E)-12-(diethylamino)-3,7,11-trimethyl-12-oxododeca-2,6,10-trienoate
SMILESCCOC(=O)/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)N(CC)CC
InChIInChI=1S/C21H35NO3/c1-7-22(8-2)21(24)19(6)15-11-13-17(4)12-10-14-18(5)16-20(23)25-9-3/h12,15-16H,7-11,13-14H2,1-6H3/b17-12+,18-16+,19-15+
InChIKeyWXCWVCKIQNBYQS-OROJUONGSA-N
XLogP4.82
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.52
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 (2E,6E,10E)-12-(diethylamino)-3,7,11-trimethyl-12-oxododeca-2,6,10-trienoate?
The IUPAC name of ethyl (2E,6E,10E)-12-(diethylamino)-3,7,11-trimethyl-12-oxododeca-2,6,10-trienoate (CID 15069755) is ethyl (2E,6E,10E)-12-(diethylamino)-3,7,11-trimethyl-12-oxododeca-2,6,10-trienoate.
What is the SMILES notation for ethyl (2E,6E,10E)-12-(diethylamino)-3,7,11-trimethyl-12-oxododeca-2,6,10-trienoate?
The canonical SMILES for ethyl (2E,6E,10E)-12-(diethylamino)-3,7,11-trimethyl-12-oxododeca-2,6,10-trienoate is CCOC(=O)/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)N(CC)CC.
What is the InChIKey of ethyl (2E,6E,10E)-12-(diethylamino)-3,7,11-trimethyl-12-oxododeca-2,6,10-trienoate?
The InChIKey is WXCWVCKIQNBYQS-OROJUONGSA-N. The full InChI is InChI=1S/C21H35NO3/c1-7-22(8-2)21(24)19(6)15-11-13-17(4)12-10-14-18(5)16-20(23)25-9-3/h12,15-16H,7-11,13-14H2,1-6H3/b17-12+,18-16+,19-15+.
What are the key properties of ethyl (2E,6E,10E)-12-(diethylamino)-3,7,11-trimethyl-12-oxododeca-2,6,10-trienoate?
ethyl (2E,6E,10E)-12-(diethylamino)-3,7,11-trimethyl-12-oxododeca-2,6,10-trienoate has a molecular weight of 349.52 g/mol, XLogP of 4.82, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,6E,10E)-12-(diethylamino)-3,7,11-trimethyl-12-oxododeca-2,6,10-trienoate is sourced from PubChem (CID 15069755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).