(cyclohexylamino) (2E)-7-hydroxyhepta-2,4-dienoate

C13H21NO3 — CID 173360557

IUPAC(cyclohexylamino) (2E)-7-hydroxyhepta-2,4-dienoate
SMILESO=C(/C=C/C=CCCO)ONC1CCCCC1
InChIInChI=1S/C13H21NO3/c15-11-7-2-1-6-10-13(16)17-14-12-8-4-3-5-9-12/h1-2,6,10,12,14-15H,3-5,7-9,11H2/b2-1?,10-6+
InChIKeyGKJMDYGAOJZOSR-XHHHWAFGSA-N
MW239.31 g/mol
LogP1.86
Rot. Bonds6

About (cyclohexylamino) (2E)-7-hydroxyhepta-2,4-dienoate

(cyclohexylamino) (2E)-7-hydroxyhepta-2,4-dienoate (PubChem CID 173360557) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is (cyclohexylamino) (2E)-7-hydroxyhepta-2,4-dienoate.

Molecular Properties

Compound Name(cyclohexylamino) (2E)-7-hydroxyhepta-2,4-dienoate
PubChem CID173360557
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name(cyclohexylamino) (2E)-7-hydroxyhepta-2,4-dienoate
SMILESO=C(/C=C/C=CCCO)ONC1CCCCC1
InChIInChI=1S/C13H21NO3/c15-11-7-2-1-6-10-13(16)17-14-12-8-4-3-5-9-12/h1-2,6,10,12,14-15H,3-5,7-9,11H2/b2-1?,10-6+
InChIKeyGKJMDYGAOJZOSR-XHHHWAFGSA-N
XLogP1.86
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-(cyclohexylamino)oxy-2-oxoacetic acid
CID 174869598
(cyclopentylamino) hydrogen carbonate
CID 150964345
bis(cyclohexylamino) 3-methylidenepentanedioate
CID 154089481
sodium;(cyclohexylamino) acetate;hydride
CID 174740785
(cyclohexylamino) 2-methylpent-2-enoate
CID 174632655
cyclopropane;methyl icosa-2,4,6,8,10-pentaenoate
CID 173004856
(cyclohexylamino) 2,2-dimethylpropanoate;hydrate
CID 174795169
(cyclopentylamino) pentanoate
CID 175087443
methyl deca-2,4,6-trienoate
CID 57131946
(cyclohexylamino) dihydrogen phosphate
CID 154164438
CID 122385782
CID 122385782
N-cyclohexyl-5-hydroxypentanamide
CID 11367641

Frequently Asked Questions

What is the IUPAC name of (cyclohexylamino) (2E)-7-hydroxyhepta-2,4-dienoate?
The IUPAC name of (cyclohexylamino) (2E)-7-hydroxyhepta-2,4-dienoate (CID 173360557) is (cyclohexylamino) (2E)-7-hydroxyhepta-2,4-dienoate.
What is the SMILES notation for (cyclohexylamino) (2E)-7-hydroxyhepta-2,4-dienoate?
The canonical SMILES for (cyclohexylamino) (2E)-7-hydroxyhepta-2,4-dienoate is O=C(/C=C/C=CCCO)ONC1CCCCC1.
What is the InChIKey of (cyclohexylamino) (2E)-7-hydroxyhepta-2,4-dienoate?
The InChIKey is GKJMDYGAOJZOSR-XHHHWAFGSA-N. The full InChI is InChI=1S/C13H21NO3/c15-11-7-2-1-6-10-13(16)17-14-12-8-4-3-5-9-12/h1-2,6,10,12,14-15H,3-5,7-9,11H2/b2-1?,10-6+.
What are the key properties of (cyclohexylamino) (2E)-7-hydroxyhepta-2,4-dienoate?
(cyclohexylamino) (2E)-7-hydroxyhepta-2,4-dienoate has a molecular weight of 239.31 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (cyclohexylamino) (2E)-7-hydroxyhepta-2,4-dienoate is sourced from PubChem (CID 173360557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).