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

C16H27NO — CID 158541695

IUPAC3-[(2Z)-4-ethyl-3-[(Z)-prop-1-enyl]hexa-2,4-dien-2-yl]oxy-N-methylcyclobutan-1-amine
SMILESCC=C(CC)C(/C=C\C)=C(/C)OC1CC(NC)C1
InChIInChI=1S/C16H27NO/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,8,10-11H2,1-5H3/b9-6-,13-7?,16-12-
InChIKeyFYYVXCMLSHNHPG-PIUXBGJSSA-N
MW249.40 g/mol
LogP3.96
Rot. Bonds6

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

3-[(2Z)-4-ethyl-3-[(Z)-prop-1-enyl]hexa-2,4-dien-2-yl]oxy-N-methylcyclobutan-1-amine (PubChem CID 158541695) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is 3-[(2Z)-4-ethyl-3-[(Z)-prop-1-enyl]hexa-2,4-dien-2-yl]oxy-N-methylcyclobutan-1-amine.

Molecular Properties

Compound Name3-[(2Z)-4-ethyl-3-[(Z)-prop-1-enyl]hexa-2,4-dien-2-yl]oxy-N-methylcyclobutan-1-amine
PubChem CID158541695
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name3-[(2Z)-4-ethyl-3-[(Z)-prop-1-enyl]hexa-2,4-dien-2-yl]oxy-N-methylcyclobutan-1-amine
SMILESCC=C(CC)C(/C=C\C)=C(/C)OC1CC(NC)C1
InChIInChI=1S/C16H27NO/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,8,10-11H2,1-5H3/b9-6-,13-7?,16-12-
InChIKeyFYYVXCMLSHNHPG-PIUXBGJSSA-N
XLogP3.96
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2Z)-4-ethyl-3-[(Z)-prop-1-enyl]hexa-2,4-dien-2-yl]oxy-N-methylcyclobutan-1-amine?
The IUPAC name of 3-[(2Z)-4-ethyl-3-[(Z)-prop-1-enyl]hexa-2,4-dien-2-yl]oxy-N-methylcyclobutan-1-amine (CID 158541695) is 3-[(2Z)-4-ethyl-3-[(Z)-prop-1-enyl]hexa-2,4-dien-2-yl]oxy-N-methylcyclobutan-1-amine.
What is the SMILES notation for 3-[(2Z)-4-ethyl-3-[(Z)-prop-1-enyl]hexa-2,4-dien-2-yl]oxy-N-methylcyclobutan-1-amine?
The canonical SMILES for 3-[(2Z)-4-ethyl-3-[(Z)-prop-1-enyl]hexa-2,4-dien-2-yl]oxy-N-methylcyclobutan-1-amine is CC=C(CC)C(/C=C\C)=C(/C)OC1CC(NC)C1.
What is the InChIKey of 3-[(2Z)-4-ethyl-3-[(Z)-prop-1-enyl]hexa-2,4-dien-2-yl]oxy-N-methylcyclobutan-1-amine?
The InChIKey is FYYVXCMLSHNHPG-PIUXBGJSSA-N. The full InChI is InChI=1S/C16H27NO/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,8,10-11H2,1-5H3/b9-6-,13-7?,16-12-.
What are the key properties of 3-[(2Z)-4-ethyl-3-[(Z)-prop-1-enyl]hexa-2,4-dien-2-yl]oxy-N-methylcyclobutan-1-amine?
3-[(2Z)-4-ethyl-3-[(Z)-prop-1-enyl]hexa-2,4-dien-2-yl]oxy-N-methylcyclobutan-1-amine has a molecular weight of 249.40 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z)-4-ethyl-3-[(Z)-prop-1-enyl]hexa-2,4-dien-2-yl]oxy-N-methylcyclobutan-1-amine is sourced from PubChem (CID 158541695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).