(1E,3Z)-1,4-diamino-5-methylhexa-1,3-diene-1,5-diol

C7H14N2O2 — CID 144814548

IUPAC(1E,3Z)-1,4-diamino-5-methylhexa-1,3-diene-1,5-diol
SMILESCC(C)(O)/C(N)=C/C=C(\N)O
InChIInChI=1S/C7H14N2O2/c1-7(2,11)5(8)3-4-6(9)10/h3-4,10-11H,8-9H2,1-2H3/b5-3-,6-4+
InChIKeyYVAAVVDCFAQTFU-CIIODKQPSA-N
MW158.20 g/mol
LogP-0.04
Rot. Bonds2

About (1E,3Z)-1,4-diamino-5-methylhexa-1,3-diene-1,5-diol

(1E,3Z)-1,4-diamino-5-methylhexa-1,3-diene-1,5-diol (PubChem CID 144814548) has the molecular formula C7H14N2O2 and a molecular weight of 158.20 g/mol. Its IUPAC name is (1E,3Z)-1,4-diamino-5-methylhexa-1,3-diene-1,5-diol.

Molecular Properties

Compound Name(1E,3Z)-1,4-diamino-5-methylhexa-1,3-diene-1,5-diol
PubChem CID144814548
Molecular FormulaC7H14N2O2
Molecular Weight158.20 g/mol
Exact Mass158.11
IUPAC Name(1E,3Z)-1,4-diamino-5-methylhexa-1,3-diene-1,5-diol
SMILESCC(C)(O)/C(N)=C/C=C(\N)O
InChIInChI=1S/C7H14N2O2/c1-7(2,11)5(8)3-4-6(9)10/h3-4,10-11H,8-9H2,1-2H3/b5-3-,6-4+
InChIKeyYVAAVVDCFAQTFU-CIIODKQPSA-N
XLogP-0.04
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 5-0.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E,3Z)-1,4-diamino-5-methylhexa-1,3-diene-1,5-diol?
The IUPAC name of (1E,3Z)-1,4-diamino-5-methylhexa-1,3-diene-1,5-diol (CID 144814548) is (1E,3Z)-1,4-diamino-5-methylhexa-1,3-diene-1,5-diol.
What is the SMILES notation for (1E,3Z)-1,4-diamino-5-methylhexa-1,3-diene-1,5-diol?
The canonical SMILES for (1E,3Z)-1,4-diamino-5-methylhexa-1,3-diene-1,5-diol is CC(C)(O)/C(N)=C/C=C(\N)O.
What is the InChIKey of (1E,3Z)-1,4-diamino-5-methylhexa-1,3-diene-1,5-diol?
The InChIKey is YVAAVVDCFAQTFU-CIIODKQPSA-N. The full InChI is InChI=1S/C7H14N2O2/c1-7(2,11)5(8)3-4-6(9)10/h3-4,10-11H,8-9H2,1-2H3/b5-3-,6-4+.
What are the key properties of (1E,3Z)-1,4-diamino-5-methylhexa-1,3-diene-1,5-diol?
(1E,3Z)-1,4-diamino-5-methylhexa-1,3-diene-1,5-diol has a molecular weight of 158.20 g/mol, XLogP of -0.04, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3Z)-1,4-diamino-5-methylhexa-1,3-diene-1,5-diol is sourced from PubChem (CID 144814548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).