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

C23H39NO3 — CID 15069756

IUPACethyl (2E,6E,10E)-12-(dipropylamino)-3,7,11-trimethyl-12-oxododeca-2,6,10-trienoate
SMILESCCCN(CCC)C(=O)/C(C)=C/CC/C(C)=C/CC/C(C)=C/C(=O)OCC
InChIInChI=1S/C23H39NO3/c1-7-16-24(17-8-2)23(26)21(6)15-11-13-19(4)12-10-14-20(5)18-22(25)27-9-3/h12,15,18H,7-11,13-14,16-17H2,1-6H3/b19-12+,20-18+,21-15+
InChIKeyRPSRUUGWPZWOEU-PTDHNZSBSA-N
MW377.57 g/mol
LogP5.60
Rot. Bonds13

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

ethyl (2E,6E,10E)-12-(dipropylamino)-3,7,11-trimethyl-12-oxododeca-2,6,10-trienoate (PubChem CID 15069756) has the molecular formula C23H39NO3 and a molecular weight of 377.57 g/mol. Its IUPAC name is ethyl (2E,6E,10E)-12-(dipropylamino)-3,7,11-trimethyl-12-oxododeca-2,6,10-trienoate.

Molecular Properties

Compound Nameethyl (2E,6E,10E)-12-(dipropylamino)-3,7,11-trimethyl-12-oxododeca-2,6,10-trienoate
PubChem CID15069756
Molecular FormulaC23H39NO3
Molecular Weight377.57 g/mol
Exact Mass377.29
IUPAC Nameethyl (2E,6E,10E)-12-(dipropylamino)-3,7,11-trimethyl-12-oxododeca-2,6,10-trienoate
SMILESCCCN(CCC)C(=O)/C(C)=C/CC/C(C)=C/CC/C(C)=C/C(=O)OCC
InChIInChI=1S/C23H39NO3/c1-7-16-24(17-8-2)23(26)21(6)15-11-13-19(4)12-10-14-20(5)18-22(25)27-9-3/h12,15,18H,7-11,13-14,16-17H2,1-6H3/b19-12+,20-18+,21-15+
InChIKeyRPSRUUGWPZWOEU-PTDHNZSBSA-N
XLogP5.60
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.57
LogP ≤ 55.60
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-(dipropylamino)-3,7,11-trimethyl-12-oxododeca-2,6,10-trienoate?
The IUPAC name of ethyl (2E,6E,10E)-12-(dipropylamino)-3,7,11-trimethyl-12-oxododeca-2,6,10-trienoate (CID 15069756) is ethyl (2E,6E,10E)-12-(dipropylamino)-3,7,11-trimethyl-12-oxododeca-2,6,10-trienoate.
What is the SMILES notation for ethyl (2E,6E,10E)-12-(dipropylamino)-3,7,11-trimethyl-12-oxododeca-2,6,10-trienoate?
The canonical SMILES for ethyl (2E,6E,10E)-12-(dipropylamino)-3,7,11-trimethyl-12-oxododeca-2,6,10-trienoate is CCCN(CCC)C(=O)/C(C)=C/CC/C(C)=C/CC/C(C)=C/C(=O)OCC.
What is the InChIKey of ethyl (2E,6E,10E)-12-(dipropylamino)-3,7,11-trimethyl-12-oxododeca-2,6,10-trienoate?
The InChIKey is RPSRUUGWPZWOEU-PTDHNZSBSA-N. The full InChI is InChI=1S/C23H39NO3/c1-7-16-24(17-8-2)23(26)21(6)15-11-13-19(4)12-10-14-20(5)18-22(25)27-9-3/h12,15,18H,7-11,13-14,16-17H2,1-6H3/b19-12+,20-18+,21-15+.
What are the key properties of ethyl (2E,6E,10E)-12-(dipropylamino)-3,7,11-trimethyl-12-oxododeca-2,6,10-trienoate?
ethyl (2E,6E,10E)-12-(dipropylamino)-3,7,11-trimethyl-12-oxododeca-2,6,10-trienoate has a molecular weight of 377.57 g/mol, XLogP of 5.60, 13 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-(dipropylamino)-3,7,11-trimethyl-12-oxododeca-2,6,10-trienoate is sourced from PubChem (CID 15069756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).