methyl 2-(octadecanoylamino)prop-2-enoate;2-(octadecanoylamino)but-2-enoic acid

C44H82N2O6 — CID 158645192

IUPACmethyl 2-(octadecanoylamino)prop-2-enoate;2-(octadecanoylamino)but-2-enoic acid
SMILESC=C(NC(=O)CCCCCCCCCCCCCCCCC)C(=O)OC.CC=C(NC(=O)CCCCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/2C22H41NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(24)23-20(2)22(25)26-3;1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(24)23-20(4-2)22(25)26/h2,4-19H2,1,3H3,(H,23,24);4H,3,5-19H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyIAWJBZAKGRIJJS-UHFFFAOYSA-N
MW735.15 g/mol
LogP12.40
Rot. Bonds36

About methyl 2-(octadecanoylamino)prop-2-enoate;2-(octadecanoylamino)but-2-enoic acid

methyl 2-(octadecanoylamino)prop-2-enoate;2-(octadecanoylamino)but-2-enoic acid (PubChem CID 158645192) has the molecular formula C44H82N2O6 and a molecular weight of 735.15 g/mol. Its IUPAC name is methyl 2-(octadecanoylamino)prop-2-enoate;2-(octadecanoylamino)but-2-enoic acid.

Molecular Properties

Compound Namemethyl 2-(octadecanoylamino)prop-2-enoate;2-(octadecanoylamino)but-2-enoic acid
PubChem CID158645192
Molecular FormulaC44H82N2O6
Molecular Weight735.15 g/mol
Exact Mass734.62
IUPAC Namemethyl 2-(octadecanoylamino)prop-2-enoate;2-(octadecanoylamino)but-2-enoic acid
SMILESC=C(NC(=O)CCCCCCCCCCCCCCCCC)C(=O)OC.CC=C(NC(=O)CCCCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/2C22H41NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(24)23-20(2)22(25)26-3;1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(24)23-20(4-2)22(25)26/h2,4-19H2,1,3H3,(H,23,24);4H,3,5-19H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyIAWJBZAKGRIJJS-UHFFFAOYSA-N
XLogP12.40
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds36
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.15
LogP ≤ 512.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(decanoylamino)but-2-enoic acid;methyl 2-(decanoylamino)prop-2-enoate
CID 162067826
2-(heptanoylamino)but-2-enoic acid
CID 54363986
2-(octadecanoylamino)prop-2-enoic acid
CID 126504560
2-(pentanoylamino)prop-2-enoic acid
CID 87954179
N-decanoyldecanamide
CID 87914075
N-prop-1-en-2-ylheptanamide
CID 89354267
N-octanoyloctanamide;hydrobromide
CID 175059894
dodecanoic acid;bis(2-methylprop-1-ene)
CID 160518474
N-(2-methylprop-2-enoyl)heptadecanamide
CID 91422335
methyl (Z)-2-chloro-3-methylundec-2-enoate
CID 87935444
N-acetylundecanamide
CID 18949728
methyl (Z)-2-methylideneoctadec-9-enoate
CID 88735590

Frequently Asked Questions

What is the IUPAC name of methyl 2-(octadecanoylamino)prop-2-enoate;2-(octadecanoylamino)but-2-enoic acid?
The IUPAC name of methyl 2-(octadecanoylamino)prop-2-enoate;2-(octadecanoylamino)but-2-enoic acid (CID 158645192) is methyl 2-(octadecanoylamino)prop-2-enoate;2-(octadecanoylamino)but-2-enoic acid.
What is the SMILES notation for methyl 2-(octadecanoylamino)prop-2-enoate;2-(octadecanoylamino)but-2-enoic acid?
The canonical SMILES for methyl 2-(octadecanoylamino)prop-2-enoate;2-(octadecanoylamino)but-2-enoic acid is C=C(NC(=O)CCCCCCCCCCCCCCCCC)C(=O)OC.CC=C(NC(=O)CCCCCCCCCCCCCCCCC)C(=O)O.
What is the InChIKey of methyl 2-(octadecanoylamino)prop-2-enoate;2-(octadecanoylamino)but-2-enoic acid?
The InChIKey is IAWJBZAKGRIJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H41NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(24)23-20(2)22(25)26-3;1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(24)23-20(4-2)22(25)26/h2,4-19H2,1,3H3,(H,23,24);4H,3,5-19H2,1-2H3,(H,23,24)(H,25,26).
What are the key properties of methyl 2-(octadecanoylamino)prop-2-enoate;2-(octadecanoylamino)but-2-enoic acid?
methyl 2-(octadecanoylamino)prop-2-enoate;2-(octadecanoylamino)but-2-enoic acid has a molecular weight of 735.15 g/mol, XLogP of 12.40, 36 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(octadecanoylamino)prop-2-enoate;2-(octadecanoylamino)but-2-enoic acid is sourced from PubChem (CID 158645192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).