(2E,3Z)-3-(aminomethyl)-2-ethylidene-5-methylhexa-3,5-diene-1,4-diol

C10H17NO2 — CID 90125027

IUPAC(2E,3Z)-3-(aminomethyl)-2-ethylidene-5-methylhexa-3,5-diene-1,4-diol
SMILESC=C(C)/C(O)=C(CN)\C(=C/C)CO
InChIInChI=1S/C10H17NO2/c1-4-8(6-12)9(5-11)10(13)7(2)3/h4,12-13H,2,5-6,11H2,1,3H3/b8-4-,10-9+
InChIKeyOTXKPKOWUTXKCY-CCAISUFFSA-N
MW183.25 g/mol
LogP1.27
Rot. Bonds4

About (2E,3Z)-3-(aminomethyl)-2-ethylidene-5-methylhexa-3,5-diene-1,4-diol

(2E,3Z)-3-(aminomethyl)-2-ethylidene-5-methylhexa-3,5-diene-1,4-diol (PubChem CID 90125027) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is (2E,3Z)-3-(aminomethyl)-2-ethylidene-5-methylhexa-3,5-diene-1,4-diol.

Molecular Properties

Compound Name(2E,3Z)-3-(aminomethyl)-2-ethylidene-5-methylhexa-3,5-diene-1,4-diol
PubChem CID90125027
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Name(2E,3Z)-3-(aminomethyl)-2-ethylidene-5-methylhexa-3,5-diene-1,4-diol
SMILESC=C(C)/C(O)=C(CN)\C(=C/C)CO
InChIInChI=1S/C10H17NO2/c1-4-8(6-12)9(5-11)10(13)7(2)3/h4,12-13H,2,5-6,11H2,1,3H3/b8-4-,10-9+
InChIKeyOTXKPKOWUTXKCY-CCAISUFFSA-N
XLogP1.27
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 (2E,3Z)-3-(aminomethyl)-2-ethylidene-5-methylhexa-3,5-diene-1,4-diol?
The IUPAC name of (2E,3Z)-3-(aminomethyl)-2-ethylidene-5-methylhexa-3,5-diene-1,4-diol (CID 90125027) is (2E,3Z)-3-(aminomethyl)-2-ethylidene-5-methylhexa-3,5-diene-1,4-diol.
What is the SMILES notation for (2E,3Z)-3-(aminomethyl)-2-ethylidene-5-methylhexa-3,5-diene-1,4-diol?
The canonical SMILES for (2E,3Z)-3-(aminomethyl)-2-ethylidene-5-methylhexa-3,5-diene-1,4-diol is C=C(C)/C(O)=C(CN)\C(=C/C)CO.
What is the InChIKey of (2E,3Z)-3-(aminomethyl)-2-ethylidene-5-methylhexa-3,5-diene-1,4-diol?
The InChIKey is OTXKPKOWUTXKCY-CCAISUFFSA-N. The full InChI is InChI=1S/C10H17NO2/c1-4-8(6-12)9(5-11)10(13)7(2)3/h4,12-13H,2,5-6,11H2,1,3H3/b8-4-,10-9+.
What are the key properties of (2E,3Z)-3-(aminomethyl)-2-ethylidene-5-methylhexa-3,5-diene-1,4-diol?
(2E,3Z)-3-(aminomethyl)-2-ethylidene-5-methylhexa-3,5-diene-1,4-diol has a molecular weight of 183.25 g/mol, XLogP of 1.27, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3Z)-3-(aminomethyl)-2-ethylidene-5-methylhexa-3,5-diene-1,4-diol is sourced from PubChem (CID 90125027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).