(5E)-5-ethyl-4-[[(Z)-5-methoxy-2,6-dimethylhept-4-en-3-yl]oxymethyl]-6-methylocta-1,5,7-trien-3-amine

C22H39NO2 — CID 155151158

IUPAC(5E)-5-ethyl-4-[[(Z)-5-methoxy-2,6-dimethylhept-4-en-3-yl]oxymethyl]-6-methylocta-1,5,7-trien-3-amine
SMILESC=C/C(C)=C(\CC)C(COC(/C=C(\OC)C(C)C)C(C)C)C(N)C=C
InChIInChI=1S/C22H39NO2/c1-10-17(8)18(11-2)19(20(23)12-3)14-25-22(16(6)7)13-21(24-9)15(4)5/h10,12-13,15-16,19-20,22H,1,3,11,14,23H2,2,4-9H3/b18-17+,21-13-
InChIKeyDQVLZXROYHDRJQ-VZZOEOTCSA-N
MW349.56 g/mol
LogP5.26
Rot. Bonds12

About (5E)-5-ethyl-4-[[(Z)-5-methoxy-2,6-dimethylhept-4-en-3-yl]oxymethyl]-6-methylocta-1,5,7-trien-3-amine

(5E)-5-ethyl-4-[[(Z)-5-methoxy-2,6-dimethylhept-4-en-3-yl]oxymethyl]-6-methylocta-1,5,7-trien-3-amine (PubChem CID 155151158) has the molecular formula C22H39NO2 and a molecular weight of 349.56 g/mol. Its IUPAC name is (5E)-5-ethyl-4-[[(Z)-5-methoxy-2,6-dimethylhept-4-en-3-yl]oxymethyl]-6-methylocta-1,5,7-trien-3-amine.

Molecular Properties

Compound Name(5E)-5-ethyl-4-[[(Z)-5-methoxy-2,6-dimethylhept-4-en-3-yl]oxymethyl]-6-methylocta-1,5,7-trien-3-amine
PubChem CID155151158
Molecular FormulaC22H39NO2
Molecular Weight349.56 g/mol
Exact Mass349.30
IUPAC Name(5E)-5-ethyl-4-[[(Z)-5-methoxy-2,6-dimethylhept-4-en-3-yl]oxymethyl]-6-methylocta-1,5,7-trien-3-amine
SMILESC=C/C(C)=C(\CC)C(COC(/C=C(\OC)C(C)C)C(C)C)C(N)C=C
InChIInChI=1S/C22H39NO2/c1-10-17(8)18(11-2)19(20(23)12-3)14-25-22(16(6)7)13-21(24-9)15(4)5/h10,12-13,15-16,19-20,22H,1,3,11,14,23H2,2,4-9H3/b18-17+,21-13-
InChIKeyDQVLZXROYHDRJQ-VZZOEOTCSA-N
XLogP5.26
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.56
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (5E)-5-ethyl-4-[[(Z)-5-methoxy-2,6-dimethylhept-4-en-3-yl]oxymethyl]-6-methylocta-1,5,7-trien-3-amine?
The IUPAC name of (5E)-5-ethyl-4-[[(Z)-5-methoxy-2,6-dimethylhept-4-en-3-yl]oxymethyl]-6-methylocta-1,5,7-trien-3-amine (CID 155151158) is (5E)-5-ethyl-4-[[(Z)-5-methoxy-2,6-dimethylhept-4-en-3-yl]oxymethyl]-6-methylocta-1,5,7-trien-3-amine.
What is the SMILES notation for (5E)-5-ethyl-4-[[(Z)-5-methoxy-2,6-dimethylhept-4-en-3-yl]oxymethyl]-6-methylocta-1,5,7-trien-3-amine?
The canonical SMILES for (5E)-5-ethyl-4-[[(Z)-5-methoxy-2,6-dimethylhept-4-en-3-yl]oxymethyl]-6-methylocta-1,5,7-trien-3-amine is C=C/C(C)=C(\CC)C(COC(/C=C(\OC)C(C)C)C(C)C)C(N)C=C.
What is the InChIKey of (5E)-5-ethyl-4-[[(Z)-5-methoxy-2,6-dimethylhept-4-en-3-yl]oxymethyl]-6-methylocta-1,5,7-trien-3-amine?
The InChIKey is DQVLZXROYHDRJQ-VZZOEOTCSA-N. The full InChI is InChI=1S/C22H39NO2/c1-10-17(8)18(11-2)19(20(23)12-3)14-25-22(16(6)7)13-21(24-9)15(4)5/h10,12-13,15-16,19-20,22H,1,3,11,14,23H2,2,4-9H3/b18-17+,21-13-.
What are the key properties of (5E)-5-ethyl-4-[[(Z)-5-methoxy-2,6-dimethylhept-4-en-3-yl]oxymethyl]-6-methylocta-1,5,7-trien-3-amine?
(5E)-5-ethyl-4-[[(Z)-5-methoxy-2,6-dimethylhept-4-en-3-yl]oxymethyl]-6-methylocta-1,5,7-trien-3-amine has a molecular weight of 349.56 g/mol, XLogP of 5.26, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-ethyl-4-[[(Z)-5-methoxy-2,6-dimethylhept-4-en-3-yl]oxymethyl]-6-methylocta-1,5,7-trien-3-amine is sourced from PubChem (CID 155151158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).