ethyl 12-[di(propan-2-yl)amino]-3,7,11-trimethyl-12-oxododeca-2,6,10-trienoate

C23H39NO3 — CID 72744296

IUPACethyl 12-[di(propan-2-yl)amino]-3,7,11-trimethyl-12-oxododeca-2,6,10-trienoate
SMILESCCOC(=O)C=C(C)CCC=C(C)CCC=C(C)C(=O)N(C(C)C)C(C)C
InChIInChI=1S/C23H39NO3/c1-9-27-22(25)16-20(7)14-10-12-19(6)13-11-15-21(8)23(26)24(17(2)3)18(4)5/h12,15-18H,9-11,13-14H2,1-8H3
InChIKeyUKEQZYOHPQEIDD-UHFFFAOYSA-N
MW377.57 g/mol
LogP5.59
Rot. Bonds11

About ethyl 12-[di(propan-2-yl)amino]-3,7,11-trimethyl-12-oxododeca-2,6,10-trienoate

ethyl 12-[di(propan-2-yl)amino]-3,7,11-trimethyl-12-oxododeca-2,6,10-trienoate (PubChem CID 72744296) has the molecular formula C23H39NO3 and a molecular weight of 377.57 g/mol. Its IUPAC name is ethyl 12-[di(propan-2-yl)amino]-3,7,11-trimethyl-12-oxododeca-2,6,10-trienoate.

Molecular Properties

Compound Nameethyl 12-[di(propan-2-yl)amino]-3,7,11-trimethyl-12-oxododeca-2,6,10-trienoate
PubChem CID72744296
Molecular FormulaC23H39NO3
Molecular Weight377.57 g/mol
Exact Mass377.29
IUPAC Nameethyl 12-[di(propan-2-yl)amino]-3,7,11-trimethyl-12-oxododeca-2,6,10-trienoate
SMILESCCOC(=O)C=C(C)CCC=C(C)CCC=C(C)C(=O)N(C(C)C)C(C)C
InChIInChI=1S/C23H39NO3/c1-9-27-22(25)16-20(7)14-10-12-19(6)13-11-15-21(8)23(26)24(17(2)3)18(4)5/h12,15-18H,9-11,13-14H2,1-8H3
InChIKeyUKEQZYOHPQEIDD-UHFFFAOYSA-N
XLogP5.59
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.57
LogP ≤ 55.59
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 12-[di(propan-2-yl)amino]-3,7,11-trimethyl-12-oxododeca-2,6,10-trienoate?
The IUPAC name of ethyl 12-[di(propan-2-yl)amino]-3,7,11-trimethyl-12-oxododeca-2,6,10-trienoate (CID 72744296) is ethyl 12-[di(propan-2-yl)amino]-3,7,11-trimethyl-12-oxododeca-2,6,10-trienoate.
What is the SMILES notation for ethyl 12-[di(propan-2-yl)amino]-3,7,11-trimethyl-12-oxododeca-2,6,10-trienoate?
The canonical SMILES for ethyl 12-[di(propan-2-yl)amino]-3,7,11-trimethyl-12-oxododeca-2,6,10-trienoate is CCOC(=O)C=C(C)CCC=C(C)CCC=C(C)C(=O)N(C(C)C)C(C)C.
What is the InChIKey of ethyl 12-[di(propan-2-yl)amino]-3,7,11-trimethyl-12-oxododeca-2,6,10-trienoate?
The InChIKey is UKEQZYOHPQEIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39NO3/c1-9-27-22(25)16-20(7)14-10-12-19(6)13-11-15-21(8)23(26)24(17(2)3)18(4)5/h12,15-18H,9-11,13-14H2,1-8H3.
What are the key properties of ethyl 12-[di(propan-2-yl)amino]-3,7,11-trimethyl-12-oxododeca-2,6,10-trienoate?
ethyl 12-[di(propan-2-yl)amino]-3,7,11-trimethyl-12-oxododeca-2,6,10-trienoate has a molecular weight of 377.57 g/mol, XLogP of 5.59, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 12-[di(propan-2-yl)amino]-3,7,11-trimethyl-12-oxododeca-2,6,10-trienoate is sourced from PubChem (CID 72744296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).