2-[[(3E,5Z)-6-methylocta-1,3,5,7-tetraen-3-yl]oxymethyl]prop-2-en-1-amine

C13H19NO — CID 146512280

IUPAC2-[[(3E,5Z)-6-methylocta-1,3,5,7-tetraen-3-yl]oxymethyl]prop-2-en-1-amine
SMILESC=C/C(C)=C\C=C(/C=C)OCC(=C)CN
InChIInChI=1S/C13H19NO/c1-5-11(3)7-8-13(6-2)15-10-12(4)9-14/h5-8H,1-2,4,9-10,14H2,3H3/b11-7-,13-8+
InChIKeyBNRGGXZTQLBMCJ-JKNYEHFOSA-N
MW205.30 g/mol
LogP2.72
Rot. Bonds7

About 2-[[(3E,5Z)-6-methylocta-1,3,5,7-tetraen-3-yl]oxymethyl]prop-2-en-1-amine

2-[[(3E,5Z)-6-methylocta-1,3,5,7-tetraen-3-yl]oxymethyl]prop-2-en-1-amine (PubChem CID 146512280) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is 2-[[(3E,5Z)-6-methylocta-1,3,5,7-tetraen-3-yl]oxymethyl]prop-2-en-1-amine.

Molecular Properties

Compound Name2-[[(3E,5Z)-6-methylocta-1,3,5,7-tetraen-3-yl]oxymethyl]prop-2-en-1-amine
PubChem CID146512280
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name2-[[(3E,5Z)-6-methylocta-1,3,5,7-tetraen-3-yl]oxymethyl]prop-2-en-1-amine
SMILESC=C/C(C)=C\C=C(/C=C)OCC(=C)CN
InChIInChI=1S/C13H19NO/c1-5-11(3)7-8-13(6-2)15-10-12(4)9-14/h5-8H,1-2,4,9-10,14H2,3H3/b11-7-,13-8+
InChIKeyBNRGGXZTQLBMCJ-JKNYEHFOSA-N
XLogP2.72
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3E,5Z)-6-methylocta-1,3,5,7-tetraen-3-yl]oxymethyl]prop-2-en-1-amine?
The IUPAC name of 2-[[(3E,5Z)-6-methylocta-1,3,5,7-tetraen-3-yl]oxymethyl]prop-2-en-1-amine (CID 146512280) is 2-[[(3E,5Z)-6-methylocta-1,3,5,7-tetraen-3-yl]oxymethyl]prop-2-en-1-amine.
What is the SMILES notation for 2-[[(3E,5Z)-6-methylocta-1,3,5,7-tetraen-3-yl]oxymethyl]prop-2-en-1-amine?
The canonical SMILES for 2-[[(3E,5Z)-6-methylocta-1,3,5,7-tetraen-3-yl]oxymethyl]prop-2-en-1-amine is C=C/C(C)=C\C=C(/C=C)OCC(=C)CN.
What is the InChIKey of 2-[[(3E,5Z)-6-methylocta-1,3,5,7-tetraen-3-yl]oxymethyl]prop-2-en-1-amine?
The InChIKey is BNRGGXZTQLBMCJ-JKNYEHFOSA-N. The full InChI is InChI=1S/C13H19NO/c1-5-11(3)7-8-13(6-2)15-10-12(4)9-14/h5-8H,1-2,4,9-10,14H2,3H3/b11-7-,13-8+.
What are the key properties of 2-[[(3E,5Z)-6-methylocta-1,3,5,7-tetraen-3-yl]oxymethyl]prop-2-en-1-amine?
2-[[(3E,5Z)-6-methylocta-1,3,5,7-tetraen-3-yl]oxymethyl]prop-2-en-1-amine has a molecular weight of 205.30 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3E,5Z)-6-methylocta-1,3,5,7-tetraen-3-yl]oxymethyl]prop-2-en-1-amine is sourced from PubChem (CID 146512280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).