[[(Z)-2-ethyloctadec-9-enyl]-methylamino] prop-2-enoate

C24H45NO2 — CID 174631147

IUPAC[[(Z)-2-ethyloctadec-9-enyl]-methylamino] prop-2-enoate
SMILESC=CC(=O)ON(C)CC(CC)CCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C24H45NO2/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(6-2)22-25(4)27-24(26)7-3/h7,14-15,23H,3,5-6,8-13,16-22H2,1-2,4H3/b15-14-
InChIKeyYPGQQWVANMMJJR-PFONDFGASA-N
MW379.63 g/mol
LogP7.24
Rot. Bonds19

About [[(Z)-2-ethyloctadec-9-enyl]-methylamino] prop-2-enoate

[[(Z)-2-ethyloctadec-9-enyl]-methylamino] prop-2-enoate (PubChem CID 174631147) has the molecular formula C24H45NO2 and a molecular weight of 379.63 g/mol. Its IUPAC name is [[(Z)-2-ethyloctadec-9-enyl]-methylamino] prop-2-enoate.

Molecular Properties

Compound Name[[(Z)-2-ethyloctadec-9-enyl]-methylamino] prop-2-enoate
PubChem CID174631147
Molecular FormulaC24H45NO2
Molecular Weight379.63 g/mol
Exact Mass379.35
IUPAC Name[[(Z)-2-ethyloctadec-9-enyl]-methylamino] prop-2-enoate
SMILESC=CC(=O)ON(C)CC(CC)CCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C24H45NO2/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(6-2)22-25(4)27-24(26)7-3/h7,14-15,23H,3,5-6,8-13,16-22H2,1-2,4H3/b15-14-
InChIKeyYPGQQWVANMMJJR-PFONDFGASA-N
XLogP7.24
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.63
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

16-ethylhenicos-6-ene
CID 173194293
(E)-14-ethylnonadec-7-ene
CID 173194393
(E)-19-ethylhexacos-12-ene
CID 173194168
16-ethyldocos-10-ene
CID 91389222
methyl (Z)-21-[(dimethylamino)methyl]nonacos-9-enoate
CID 71678812
[(E)-tricos-8-en-7-yl] prop-2-enoate
CID 22066051
N,N-dimethyl-3-nonyldocos-13-enamide
CID 123595893
2-octyldecyl prop-2-enoate
CID 71353023
[(E)-9-propylnonadec-3-en-10-yl] prop-2-enoate
CID 118117975
(E)-5,22-diethylhexacos-11-ene
CID 173194569
5-ethylhexadecan-7-yl prop-2-enoate
CID 150115534
2-ethylhexyl prop-2-enoate;methyl 2-methylprop-2-enoate;(Z)-octadec-9-enoic acid
CID 163805696

Frequently Asked Questions

What is the IUPAC name of [[(Z)-2-ethyloctadec-9-enyl]-methylamino] prop-2-enoate?
The IUPAC name of [[(Z)-2-ethyloctadec-9-enyl]-methylamino] prop-2-enoate (CID 174631147) is [[(Z)-2-ethyloctadec-9-enyl]-methylamino] prop-2-enoate.
What is the SMILES notation for [[(Z)-2-ethyloctadec-9-enyl]-methylamino] prop-2-enoate?
The canonical SMILES for [[(Z)-2-ethyloctadec-9-enyl]-methylamino] prop-2-enoate is C=CC(=O)ON(C)CC(CC)CCCCCC/C=C\CCCCCCCC.
What is the InChIKey of [[(Z)-2-ethyloctadec-9-enyl]-methylamino] prop-2-enoate?
The InChIKey is YPGQQWVANMMJJR-PFONDFGASA-N. The full InChI is InChI=1S/C24H45NO2/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(6-2)22-25(4)27-24(26)7-3/h7,14-15,23H,3,5-6,8-13,16-22H2,1-2,4H3/b15-14-.
What are the key properties of [[(Z)-2-ethyloctadec-9-enyl]-methylamino] prop-2-enoate?
[[(Z)-2-ethyloctadec-9-enyl]-methylamino] prop-2-enoate has a molecular weight of 379.63 g/mol, XLogP of 7.24, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[(Z)-2-ethyloctadec-9-enyl]-methylamino] prop-2-enoate is sourced from PubChem (CID 174631147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).