(E)-N-[2-[(4R)-2-ethyl-2-methyl-4-[(3E)-penta-1,3-dien-3-yl]oxan-4-yl]ethyl]-2-prop-1-en-2-ylbut-2-en-1-amine

C22H37NO — CID 146248083

IUPAC(E)-N-[2-[(4R)-2-ethyl-2-methyl-4-[(3E)-penta-1,3-dien-3-yl]oxan-4-yl]ethyl]-2-prop-1-en-2-ylbut-2-en-1-amine
SMILESC=C/C(=C\C)[C@]1(CCNC/C(=C/C)C(=C)C)CCOC(C)(CC)C1
InChIInChI=1S/C22H37NO/c1-8-19(18(5)6)16-23-14-12-22(20(9-2)10-3)13-15-24-21(7,11-4)17-22/h8-10,23H,2,5,11-17H2,1,3-4,6-7H3/b19-8-,20-10+/t21?,22-/m1/s1
InChIKeyBGJOOWFLWNYCFR-ATOXZQMXSA-N
MW331.54 g/mol
LogP5.59
Rot. Bonds9

About (E)-N-[2-[(4R)-2-ethyl-2-methyl-4-[(3E)-penta-1,3-dien-3-yl]oxan-4-yl]ethyl]-2-prop-1-en-2-ylbut-2-en-1-amine

(E)-N-[2-[(4R)-2-ethyl-2-methyl-4-[(3E)-penta-1,3-dien-3-yl]oxan-4-yl]ethyl]-2-prop-1-en-2-ylbut-2-en-1-amine (PubChem CID 146248083) has the molecular formula C22H37NO and a molecular weight of 331.54 g/mol. Its IUPAC name is (E)-N-[2-[(4R)-2-ethyl-2-methyl-4-[(3E)-penta-1,3-dien-3-yl]oxan-4-yl]ethyl]-2-prop-1-en-2-ylbut-2-en-1-amine.

Molecular Properties

Compound Name(E)-N-[2-[(4R)-2-ethyl-2-methyl-4-[(3E)-penta-1,3-dien-3-yl]oxan-4-yl]ethyl]-2-prop-1-en-2-ylbut-2-en-1-amine
PubChem CID146248083
Molecular FormulaC22H37NO
Molecular Weight331.54 g/mol
Exact Mass331.29
IUPAC Name(E)-N-[2-[(4R)-2-ethyl-2-methyl-4-[(3E)-penta-1,3-dien-3-yl]oxan-4-yl]ethyl]-2-prop-1-en-2-ylbut-2-en-1-amine
SMILESC=C/C(=C\C)[C@]1(CCNC/C(=C/C)C(=C)C)CCOC(C)(CC)C1
InChIInChI=1S/C22H37NO/c1-8-19(18(5)6)16-23-14-12-22(20(9-2)10-3)13-15-24-21(7,11-4)17-22/h8-10,23H,2,5,11-17H2,1,3-4,6-7H3/b19-8-,20-10+/t21?,22-/m1/s1
InChIKeyBGJOOWFLWNYCFR-ATOXZQMXSA-N
XLogP5.59
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.54
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-N-[2-[(4R)-2-ethyl-2-methyl-4-[(3E)-penta-1,3-dien-3-yl]oxan-4-yl]ethyl]-2-prop-1-en-2-ylbut-2-en-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[(4R)-2-ethyl-2-methyl-4-[(3E)-penta-1,3-dien-3-yl]oxan-4-yl]ethyl]-2-prop-1-en-2-ylbut-2-en-1-amine?
The IUPAC name of (E)-N-[2-[(4R)-2-ethyl-2-methyl-4-[(3E)-penta-1,3-dien-3-yl]oxan-4-yl]ethyl]-2-prop-1-en-2-ylbut-2-en-1-amine (CID 146248083) is (E)-N-[2-[(4R)-2-ethyl-2-methyl-4-[(3E)-penta-1,3-dien-3-yl]oxan-4-yl]ethyl]-2-prop-1-en-2-ylbut-2-en-1-amine.
What is the SMILES notation for (E)-N-[2-[(4R)-2-ethyl-2-methyl-4-[(3E)-penta-1,3-dien-3-yl]oxan-4-yl]ethyl]-2-prop-1-en-2-ylbut-2-en-1-amine?
The canonical SMILES for (E)-N-[2-[(4R)-2-ethyl-2-methyl-4-[(3E)-penta-1,3-dien-3-yl]oxan-4-yl]ethyl]-2-prop-1-en-2-ylbut-2-en-1-amine is C=C/C(=C\C)[C@]1(CCNC/C(=C/C)C(=C)C)CCOC(C)(CC)C1.
What is the InChIKey of (E)-N-[2-[(4R)-2-ethyl-2-methyl-4-[(3E)-penta-1,3-dien-3-yl]oxan-4-yl]ethyl]-2-prop-1-en-2-ylbut-2-en-1-amine?
The InChIKey is BGJOOWFLWNYCFR-ATOXZQMXSA-N. The full InChI is InChI=1S/C22H37NO/c1-8-19(18(5)6)16-23-14-12-22(20(9-2)10-3)13-15-24-21(7,11-4)17-22/h8-10,23H,2,5,11-17H2,1,3-4,6-7H3/b19-8-,20-10+/t21?,22-/m1/s1.
What are the key properties of (E)-N-[2-[(4R)-2-ethyl-2-methyl-4-[(3E)-penta-1,3-dien-3-yl]oxan-4-yl]ethyl]-2-prop-1-en-2-ylbut-2-en-1-amine?
(E)-N-[2-[(4R)-2-ethyl-2-methyl-4-[(3E)-penta-1,3-dien-3-yl]oxan-4-yl]ethyl]-2-prop-1-en-2-ylbut-2-en-1-amine has a molecular weight of 331.54 g/mol, XLogP of 5.59, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[(4R)-2-ethyl-2-methyl-4-[(3E)-penta-1,3-dien-3-yl]oxan-4-yl]ethyl]-2-prop-1-en-2-ylbut-2-en-1-amine is sourced from PubChem (CID 146248083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).