2-[ethyl-[(4E)-octa-4,7-dien-4-yl]amino]ethyl 2-methylprop-2-enoate

C16H27NO2 — CID 87095580

IUPAC2-[ethyl-[(4E)-octa-4,7-dien-4-yl]amino]ethyl 2-methylprop-2-enoate
SMILESC=CC/C=C(\CCC)N(CC)CCOC(=O)C(=C)C
InChIInChI=1S/C16H27NO2/c1-6-9-11-15(10-7-2)17(8-3)12-13-19-16(18)14(4)5/h6,11H,1,4,7-10,12-13H2,2-3,5H3/b15-11+
InChIKeyINWNOBBDTNKYPM-RVDMUPIBSA-N
MW265.40 g/mol
LogP3.69
Rot. Bonds10

About 2-[ethyl-[(4E)-octa-4,7-dien-4-yl]amino]ethyl 2-methylprop-2-enoate

2-[ethyl-[(4E)-octa-4,7-dien-4-yl]amino]ethyl 2-methylprop-2-enoate (PubChem CID 87095580) has the molecular formula C16H27NO2 and a molecular weight of 265.40 g/mol. Its IUPAC name is 2-[ethyl-[(4E)-octa-4,7-dien-4-yl]amino]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[ethyl-[(4E)-octa-4,7-dien-4-yl]amino]ethyl 2-methylprop-2-enoate
PubChem CID87095580
Molecular FormulaC16H27NO2
Molecular Weight265.40 g/mol
Exact Mass265.20
IUPAC Name2-[ethyl-[(4E)-octa-4,7-dien-4-yl]amino]ethyl 2-methylprop-2-enoate
SMILESC=CC/C=C(\CCC)N(CC)CCOC(=O)C(=C)C
InChIInChI=1S/C16H27NO2/c1-6-9-11-15(10-7-2)17(8-3)12-13-19-16(18)14(4)5/h6,11H,1,4,7-10,12-13H2,2-3,5H3/b15-11+
InChIKeyINWNOBBDTNKYPM-RVDMUPIBSA-N
XLogP3.69
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(diethylamino)ethyl 2-methylhexa-2,5-dienoate
CID 173337637
2-(diethylamino)ethyl 2-methylprop-2-enoate;hydrazine
CID 161237625
2-[hydroxymethyl-[hydroxymethyl-[2-(2-methylprop-2-enoyloxy)ethyl]carbamoyl]amino]ethyl 2-methylprop-2-enoate
CID 139748456
2-[but-3-enyl(methyl)amino]ethyl 2-methylprop-2-enoate
CID 87914656
2-[carbamoyl(hydroxymethyl)amino]ethyl 2-methylprop-2-enoate
CID 139748452
[3-[3-[2-(diethylamino)ethoxy]-3-oxopropoxy]-3-oxopropyl] 2-methylprop-2-enoate
CID 20659271
2-(diethylamino)ethyl 2-methylprop-2-enoate;N-ethylprop-2-enamide;methane
CID 161409865
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;dodecakis(prop-1-ene)
CID 173326779
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;hexakis(prop-1-ene)
CID 173226000
azane;propyl 2-methylprop-2-enoate
CID 172812841
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;nonakis(prop-1-ene)
CID 173068986
2-[formyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]ethyl 2-methylprop-2-enoate
CID 87157712

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[(4E)-octa-4,7-dien-4-yl]amino]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[ethyl-[(4E)-octa-4,7-dien-4-yl]amino]ethyl 2-methylprop-2-enoate (CID 87095580) is 2-[ethyl-[(4E)-octa-4,7-dien-4-yl]amino]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[ethyl-[(4E)-octa-4,7-dien-4-yl]amino]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[ethyl-[(4E)-octa-4,7-dien-4-yl]amino]ethyl 2-methylprop-2-enoate is C=CC/C=C(\CCC)N(CC)CCOC(=O)C(=C)C.
What is the InChIKey of 2-[ethyl-[(4E)-octa-4,7-dien-4-yl]amino]ethyl 2-methylprop-2-enoate?
The InChIKey is INWNOBBDTNKYPM-RVDMUPIBSA-N. The full InChI is InChI=1S/C16H27NO2/c1-6-9-11-15(10-7-2)17(8-3)12-13-19-16(18)14(4)5/h6,11H,1,4,7-10,12-13H2,2-3,5H3/b15-11+.
What are the key properties of 2-[ethyl-[(4E)-octa-4,7-dien-4-yl]amino]ethyl 2-methylprop-2-enoate?
2-[ethyl-[(4E)-octa-4,7-dien-4-yl]amino]ethyl 2-methylprop-2-enoate has a molecular weight of 265.40 g/mol, XLogP of 3.69, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[(4E)-octa-4,7-dien-4-yl]amino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 87095580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).