(2Z,8E,13Z)-13-amino-3,9,12-trimethylcyclotetradeca-2,8,13-triene-1,7-dione

C17H25NO2 — CID 71734479

IUPAC(2Z,8E,13Z)-13-amino-3,9,12-trimethylcyclotetradeca-2,8,13-triene-1,7-dione
SMILESC/C1=C/C(=O)/C=C(\N)C(C)CC/C(C)=C/C(=O)CCC1
InChIInChI=1S/C17H25NO2/c1-12-5-4-6-15(19)9-13(2)7-8-14(3)17(18)11-16(20)10-12/h9-11,14H,4-8,18H2,1-3H3/b12-10-,13-9+,17-11-
InChIKeyDIBNVGSFDRGRSF-UXNQCCPZSA-N
MW275.39 g/mol
LogP3.46
Rot. Bonds

About (2Z,8E,13Z)-13-amino-3,9,12-trimethylcyclotetradeca-2,8,13-triene-1,7-dione

(2Z,8E,13Z)-13-amino-3,9,12-trimethylcyclotetradeca-2,8,13-triene-1,7-dione (PubChem CID 71734479) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is (2Z,8E,13Z)-13-amino-3,9,12-trimethylcyclotetradeca-2,8,13-triene-1,7-dione.

Molecular Properties

Compound Name(2Z,8E,13Z)-13-amino-3,9,12-trimethylcyclotetradeca-2,8,13-triene-1,7-dione
PubChem CID71734479
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name(2Z,8E,13Z)-13-amino-3,9,12-trimethylcyclotetradeca-2,8,13-triene-1,7-dione
SMILESC/C1=C/C(=O)/C=C(\N)C(C)CC/C(C)=C/C(=O)CCC1
InChIInChI=1S/C17H25NO2/c1-12-5-4-6-15(19)9-13(2)7-8-14(3)17(18)11-16(20)10-12/h9-11,14H,4-8,18H2,1-3H3/b12-10-,13-9+,17-11-
InChIKeyDIBNVGSFDRGRSF-UXNQCCPZSA-N
XLogP3.46
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2Z,8E,13Z)-13-amino-3,9,12-trimethylcyclotetradeca-2,8,13-triene-1,7-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z,8E,13Z)-13-amino-3,9,12-trimethylcyclotetradeca-2,8,13-triene-1,7-dione?
The IUPAC name of (2Z,8E,13Z)-13-amino-3,9,12-trimethylcyclotetradeca-2,8,13-triene-1,7-dione (CID 71734479) is (2Z,8E,13Z)-13-amino-3,9,12-trimethylcyclotetradeca-2,8,13-triene-1,7-dione.
What is the SMILES notation for (2Z,8E,13Z)-13-amino-3,9,12-trimethylcyclotetradeca-2,8,13-triene-1,7-dione?
The canonical SMILES for (2Z,8E,13Z)-13-amino-3,9,12-trimethylcyclotetradeca-2,8,13-triene-1,7-dione is C/C1=C/C(=O)/C=C(\N)C(C)CC/C(C)=C/C(=O)CCC1.
What is the InChIKey of (2Z,8E,13Z)-13-amino-3,9,12-trimethylcyclotetradeca-2,8,13-triene-1,7-dione?
The InChIKey is DIBNVGSFDRGRSF-UXNQCCPZSA-N. The full InChI is InChI=1S/C17H25NO2/c1-12-5-4-6-15(19)9-13(2)7-8-14(3)17(18)11-16(20)10-12/h9-11,14H,4-8,18H2,1-3H3/b12-10-,13-9+,17-11-.
What are the key properties of (2Z,8E,13Z)-13-amino-3,9,12-trimethylcyclotetradeca-2,8,13-triene-1,7-dione?
(2Z,8E,13Z)-13-amino-3,9,12-trimethylcyclotetradeca-2,8,13-triene-1,7-dione has a molecular weight of 275.39 g/mol, XLogP of 3.46, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,8E,13Z)-13-amino-3,9,12-trimethylcyclotetradeca-2,8,13-triene-1,7-dione is sourced from PubChem (CID 71734479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).