(2R,3E)-3-[(Z)-3-methoxyprop-1-enyl]hexa-3,5-dien-2-amine

C10H17NO — CID 90084775

IUPAC(2R,3E)-3-[(Z)-3-methoxyprop-1-enyl]hexa-3,5-dien-2-amine
SMILESC=C/C=C(\C=C/COC)[C@@H](C)N
InChIInChI=1S/C10H17NO/c1-4-6-10(9(2)11)7-5-8-12-3/h4-7,9H,1,8,11H2,2-3H3/b7-5-,10-6+/t9-/m1/s1
InChIKeyWWZDIRHMSOFEDH-QQOUBGFQSA-N
MW167.25 g/mol
LogP1.65
Rot. Bonds5

About (2R,3E)-3-[(Z)-3-methoxyprop-1-enyl]hexa-3,5-dien-2-amine

(2R,3E)-3-[(Z)-3-methoxyprop-1-enyl]hexa-3,5-dien-2-amine (PubChem CID 90084775) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is (2R,3E)-3-[(Z)-3-methoxyprop-1-enyl]hexa-3,5-dien-2-amine.

Molecular Properties

Compound Name(2R,3E)-3-[(Z)-3-methoxyprop-1-enyl]hexa-3,5-dien-2-amine
PubChem CID90084775
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name(2R,3E)-3-[(Z)-3-methoxyprop-1-enyl]hexa-3,5-dien-2-amine
SMILESC=C/C=C(\C=C/COC)[C@@H](C)N
InChIInChI=1S/C10H17NO/c1-4-6-10(9(2)11)7-5-8-12-3/h4-7,9H,1,8,11H2,2-3H3/b7-5-,10-6+/t9-/m1/s1
InChIKeyWWZDIRHMSOFEDH-QQOUBGFQSA-N
XLogP1.65
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3E)-3-[(Z)-3-methoxyprop-1-enyl]hexa-3,5-dien-2-amine?
The IUPAC name of (2R,3E)-3-[(Z)-3-methoxyprop-1-enyl]hexa-3,5-dien-2-amine (CID 90084775) is (2R,3E)-3-[(Z)-3-methoxyprop-1-enyl]hexa-3,5-dien-2-amine.
What is the SMILES notation for (2R,3E)-3-[(Z)-3-methoxyprop-1-enyl]hexa-3,5-dien-2-amine?
The canonical SMILES for (2R,3E)-3-[(Z)-3-methoxyprop-1-enyl]hexa-3,5-dien-2-amine is C=C/C=C(\C=C/COC)[C@@H](C)N.
What is the InChIKey of (2R,3E)-3-[(Z)-3-methoxyprop-1-enyl]hexa-3,5-dien-2-amine?
The InChIKey is WWZDIRHMSOFEDH-QQOUBGFQSA-N. The full InChI is InChI=1S/C10H17NO/c1-4-6-10(9(2)11)7-5-8-12-3/h4-7,9H,1,8,11H2,2-3H3/b7-5-,10-6+/t9-/m1/s1.
What are the key properties of (2R,3E)-3-[(Z)-3-methoxyprop-1-enyl]hexa-3,5-dien-2-amine?
(2R,3E)-3-[(Z)-3-methoxyprop-1-enyl]hexa-3,5-dien-2-amine has a molecular weight of 167.25 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3E)-3-[(Z)-3-methoxyprop-1-enyl]hexa-3,5-dien-2-amine is sourced from PubChem (CID 90084775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).