(Z,3S,5E)-5-cyclohexa-2,4-dien-1-ylidene-3-(methylamino)oct-6-en-2-one

C15H21NO — CID 126551781

IUPAC(Z,3S,5E)-5-cyclohexa-2,4-dien-1-ylidene-3-(methylamino)oct-6-en-2-one
SMILESC/C=C\C(C[C@H](NC)C(C)=O)=C1\C=CC=CC1
InChIInChI=1S/C15H21NO/c1-4-8-14(11-15(16-3)12(2)17)13-9-6-5-7-10-13/h4-9,15-16H,10-11H2,1-3H3/b8-4-,14-13+/t15-/m0/s1
InChIKeyRKNJXMVMXUQAHS-UBBZSLNISA-N
MW231.34 g/mol
LogP2.94
Rot. Bonds5

About (Z,3S,5E)-5-cyclohexa-2,4-dien-1-ylidene-3-(methylamino)oct-6-en-2-one

(Z,3S,5E)-5-cyclohexa-2,4-dien-1-ylidene-3-(methylamino)oct-6-en-2-one (PubChem CID 126551781) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is (Z,3S,5E)-5-cyclohexa-2,4-dien-1-ylidene-3-(methylamino)oct-6-en-2-one.

Molecular Properties

Compound Name(Z,3S,5E)-5-cyclohexa-2,4-dien-1-ylidene-3-(methylamino)oct-6-en-2-one
PubChem CID126551781
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name(Z,3S,5E)-5-cyclohexa-2,4-dien-1-ylidene-3-(methylamino)oct-6-en-2-one
SMILESC/C=C\C(C[C@H](NC)C(C)=O)=C1\C=CC=CC1
InChIInChI=1S/C15H21NO/c1-4-8-14(11-15(16-3)12(2)17)13-9-6-5-7-10-13/h4-9,15-16H,10-11H2,1-3H3/b8-4-,14-13+/t15-/m0/s1
InChIKeyRKNJXMVMXUQAHS-UBBZSLNISA-N
XLogP2.94
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (Z,3S,5E)-5-cyclohexa-2,4-dien-1-ylidene-3-(methylamino)oct-6-en-2-one?
The IUPAC name of (Z,3S,5E)-5-cyclohexa-2,4-dien-1-ylidene-3-(methylamino)oct-6-en-2-one (CID 126551781) is (Z,3S,5E)-5-cyclohexa-2,4-dien-1-ylidene-3-(methylamino)oct-6-en-2-one.
What is the SMILES notation for (Z,3S,5E)-5-cyclohexa-2,4-dien-1-ylidene-3-(methylamino)oct-6-en-2-one?
The canonical SMILES for (Z,3S,5E)-5-cyclohexa-2,4-dien-1-ylidene-3-(methylamino)oct-6-en-2-one is C/C=C\C(C[C@H](NC)C(C)=O)=C1\C=CC=CC1.
What is the InChIKey of (Z,3S,5E)-5-cyclohexa-2,4-dien-1-ylidene-3-(methylamino)oct-6-en-2-one?
The InChIKey is RKNJXMVMXUQAHS-UBBZSLNISA-N. The full InChI is InChI=1S/C15H21NO/c1-4-8-14(11-15(16-3)12(2)17)13-9-6-5-7-10-13/h4-9,15-16H,10-11H2,1-3H3/b8-4-,14-13+/t15-/m0/s1.
What are the key properties of (Z,3S,5E)-5-cyclohexa-2,4-dien-1-ylidene-3-(methylamino)oct-6-en-2-one?
(Z,3S,5E)-5-cyclohexa-2,4-dien-1-ylidene-3-(methylamino)oct-6-en-2-one has a molecular weight of 231.34 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,3S,5E)-5-cyclohexa-2,4-dien-1-ylidene-3-(methylamino)oct-6-en-2-one is sourced from PubChem (CID 126551781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).