3-[(2Z,4E)-4-ethyl-3-[(Z)-prop-1-enyl]hexa-2,4-dien-2-yl]oxy-N-methylcyclobutan-1-amine;yttrium

C16H25NOY-2 — CID 58548645

IUPAC3-[(2Z,4E)-4-ethyl-3-[(Z)-prop-1-enyl]hexa-2,4-dien-2-yl]oxy-N-methylcyclobutan-1-amine;yttrium
SMILES[CH2-]/C=C(C[CH2-])/C(/C=C\C)=C(/C)OC1CC(NC)C1.[Y]
InChIInChI=1S/C16H25NO.Y/c1-6-9-16(13(7-2)8-3)12(4)18-15-10-14(11-15)17-5;/h6-7,9,14-15,17H,2-3,8,10-11H2,1,4-5H3;/q-2;/b9-6-,13-7+,16-12-;
InChIKeyFQPIDYSZDPPUGI-GRGYQFRFSA-N
MW336.29 g/mol
LogP3.59
Rot. Bonds6

About 3-[(2Z,4E)-4-ethyl-3-[(Z)-prop-1-enyl]hexa-2,4-dien-2-yl]oxy-N-methylcyclobutan-1-amine;yttrium

3-[(2Z,4E)-4-ethyl-3-[(Z)-prop-1-enyl]hexa-2,4-dien-2-yl]oxy-N-methylcyclobutan-1-amine;yttrium (PubChem CID 58548645) has the molecular formula C16H25NOY-2 and a molecular weight of 336.29 g/mol. Its IUPAC name is 3-[(2Z,4E)-4-ethyl-3-[(Z)-prop-1-enyl]hexa-2,4-dien-2-yl]oxy-N-methylcyclobutan-1-amine;yttrium.

Molecular Properties

Compound Name3-[(2Z,4E)-4-ethyl-3-[(Z)-prop-1-enyl]hexa-2,4-dien-2-yl]oxy-N-methylcyclobutan-1-amine;yttrium
PubChem CID58548645
Molecular FormulaC16H25NOY-2
Molecular Weight336.29 g/mol
Exact Mass336.10
IUPAC Name3-[(2Z,4E)-4-ethyl-3-[(Z)-prop-1-enyl]hexa-2,4-dien-2-yl]oxy-N-methylcyclobutan-1-amine;yttrium
SMILES[CH2-]/C=C(C[CH2-])/C(/C=C\C)=C(/C)OC1CC(NC)C1.[Y]
InChIInChI=1S/C16H25NO.Y/c1-6-9-16(13(7-2)8-3)12(4)18-15-10-14(11-15)17-5;/h6-7,9,14-15,17H,2-3,8,10-11H2,1,4-5H3;/q-2;/b9-6-,13-7+,16-12-;
InChIKeyFQPIDYSZDPPUGI-GRGYQFRFSA-N
XLogP3.59
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.29
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2Z,4E)-4-ethyl-3-[(Z)-prop-1-enyl]hexa-2,4-dien-2-yl]oxy-N-methylcyclobutan-1-amine;yttrium?
The IUPAC name of 3-[(2Z,4E)-4-ethyl-3-[(Z)-prop-1-enyl]hexa-2,4-dien-2-yl]oxy-N-methylcyclobutan-1-amine;yttrium (CID 58548645) is 3-[(2Z,4E)-4-ethyl-3-[(Z)-prop-1-enyl]hexa-2,4-dien-2-yl]oxy-N-methylcyclobutan-1-amine;yttrium.
What is the SMILES notation for 3-[(2Z,4E)-4-ethyl-3-[(Z)-prop-1-enyl]hexa-2,4-dien-2-yl]oxy-N-methylcyclobutan-1-amine;yttrium?
The canonical SMILES for 3-[(2Z,4E)-4-ethyl-3-[(Z)-prop-1-enyl]hexa-2,4-dien-2-yl]oxy-N-methylcyclobutan-1-amine;yttrium is [CH2-]/C=C(C[CH2-])/C(/C=C\C)=C(/C)OC1CC(NC)C1.[Y].
What is the InChIKey of 3-[(2Z,4E)-4-ethyl-3-[(Z)-prop-1-enyl]hexa-2,4-dien-2-yl]oxy-N-methylcyclobutan-1-amine;yttrium?
The InChIKey is FQPIDYSZDPPUGI-GRGYQFRFSA-N. The full InChI is InChI=1S/C16H25NO.Y/c1-6-9-16(13(7-2)8-3)12(4)18-15-10-14(11-15)17-5;/h6-7,9,14-15,17H,2-3,8,10-11H2,1,4-5H3;/q-2;/b9-6-,13-7+,16-12-;.
What are the key properties of 3-[(2Z,4E)-4-ethyl-3-[(Z)-prop-1-enyl]hexa-2,4-dien-2-yl]oxy-N-methylcyclobutan-1-amine;yttrium?
3-[(2Z,4E)-4-ethyl-3-[(Z)-prop-1-enyl]hexa-2,4-dien-2-yl]oxy-N-methylcyclobutan-1-amine;yttrium has a molecular weight of 336.29 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z,4E)-4-ethyl-3-[(Z)-prop-1-enyl]hexa-2,4-dien-2-yl]oxy-N-methylcyclobutan-1-amine;yttrium is sourced from PubChem (CID 58548645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).