4-amino-2-methylidenebutanoic acid;19-dodecoxycarbonylicos-19-enoic acid;prop-2-enoic acid

C41H75NO8 — CID 87278803

IUPAC4-amino-2-methylidenebutanoic acid;19-dodecoxycarbonylicos-19-enoic acid;prop-2-enoic acid
SMILESC=C(CCCCCCCCCCCCCCCCCC(=O)O)C(=O)OCCCCCCCCCCCC.C=C(CCN)C(=O)O.C=CC(=O)O
InChIInChI=1S/C33H62O4.C5H9NO2.C3H4O2/c1-3-4-5-6-7-8-18-21-24-27-30-37-33(36)31(2)28-25-22-19-16-14-12-10-9-11-13-15-17-20-23-26-29-32(34)35;1-4(2-3-6)5(7)8;1-2-3(4)5/h2-30H2,1H3,(H,34,35);1-3,6H2,(H,7,8);2H,1H2,(H,4,5)
InChIKeyULGXFCNNRQGELD-UHFFFAOYSA-N
MW710.05 g/mol
LogP10.96
Rot. Bonds34

About 4-amino-2-methylidenebutanoic acid;19-dodecoxycarbonylicos-19-enoic acid;prop-2-enoic acid

4-amino-2-methylidenebutanoic acid;19-dodecoxycarbonylicos-19-enoic acid;prop-2-enoic acid (PubChem CID 87278803) has the molecular formula C41H75NO8 and a molecular weight of 710.05 g/mol. Its IUPAC name is 4-amino-2-methylidenebutanoic acid;19-dodecoxycarbonylicos-19-enoic acid;prop-2-enoic acid.

Molecular Properties

Compound Name4-amino-2-methylidenebutanoic acid;19-dodecoxycarbonylicos-19-enoic acid;prop-2-enoic acid
PubChem CID87278803
Molecular FormulaC41H75NO8
Molecular Weight710.05 g/mol
Exact Mass709.55
IUPAC Name4-amino-2-methylidenebutanoic acid;19-dodecoxycarbonylicos-19-enoic acid;prop-2-enoic acid
SMILESC=C(CCCCCCCCCCCCCCCCCC(=O)O)C(=O)OCCCCCCCCCCCC.C=C(CCN)C(=O)O.C=CC(=O)O
InChIInChI=1S/C33H62O4.C5H9NO2.C3H4O2/c1-3-4-5-6-7-8-18-21-24-27-30-37-33(36)31(2)28-25-22-19-16-14-12-10-9-11-13-15-17-20-23-26-29-32(34)35;1-4(2-3-6)5(7)8;1-2-3(4)5/h2-30H2,1H3,(H,34,35);1-3,6H2,(H,7,8);2H,1H2,(H,4,5)
InChIKeyULGXFCNNRQGELD-UHFFFAOYSA-N
XLogP10.96
TPSA164.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds34
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.05
LogP ≤ 510.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

nonyl 2-methylidenedodecanoate;prop-2-enoic acid
CID 135390219
2-methylidenehexadecanoic acid;pentadecyl prop-2-enoate;tridecyl prop-2-enoate
CID 88634530
heptyl 2-methylideneundecanoate
CID 176549260
nonyl 2-methylideneundecanoate
CID 142441213
octadecyl 2-methylideneicosanoate
CID 57219526
butyl 2-methylidene-6-prop-2-enoyloxyhexanoate
CID 57068152
butyl 2-methylideneoctanoate
CID 23364330
octadecanoic acid;bis(prop-2-enoic acid);zinc
CID 173129108
butyl prop-2-enoate;2-methylidenehexanoic acid;prop-2-enoic acid
CID 160957127
6-hydroxyhexyl 2-methylidenepentadecanoate
CID 87107597
dodecyl prop-2-enoate;2-methylideneicosanoic acid;4-methyl-2-methylidenepentanoic acid
CID 174949376
nonyl 2-methylidenepentanoate
CID 90751965

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-methylidenebutanoic acid;19-dodecoxycarbonylicos-19-enoic acid;prop-2-enoic acid?
The IUPAC name of 4-amino-2-methylidenebutanoic acid;19-dodecoxycarbonylicos-19-enoic acid;prop-2-enoic acid (CID 87278803) is 4-amino-2-methylidenebutanoic acid;19-dodecoxycarbonylicos-19-enoic acid;prop-2-enoic acid.
What is the SMILES notation for 4-amino-2-methylidenebutanoic acid;19-dodecoxycarbonylicos-19-enoic acid;prop-2-enoic acid?
The canonical SMILES for 4-amino-2-methylidenebutanoic acid;19-dodecoxycarbonylicos-19-enoic acid;prop-2-enoic acid is C=C(CCCCCCCCCCCCCCCCCC(=O)O)C(=O)OCCCCCCCCCCCC.C=C(CCN)C(=O)O.C=CC(=O)O.
What is the InChIKey of 4-amino-2-methylidenebutanoic acid;19-dodecoxycarbonylicos-19-enoic acid;prop-2-enoic acid?
The InChIKey is ULGXFCNNRQGELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H62O4.C5H9NO2.C3H4O2/c1-3-4-5-6-7-8-18-21-24-27-30-37-33(36)31(2)28-25-22-19-16-14-12-10-9-11-13-15-17-20-23-26-29-32(34)35;1-4(2-3-6)5(7)8;1-2-3(4)5/h2-30H2,1H3,(H,34,35);1-3,6H2,(H,7,8);2H,1H2,(H,4,5).
What are the key properties of 4-amino-2-methylidenebutanoic acid;19-dodecoxycarbonylicos-19-enoic acid;prop-2-enoic acid?
4-amino-2-methylidenebutanoic acid;19-dodecoxycarbonylicos-19-enoic acid;prop-2-enoic acid has a molecular weight of 710.05 g/mol, XLogP of 10.96, 34 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-methylidenebutanoic acid;19-dodecoxycarbonylicos-19-enoic acid;prop-2-enoic acid is sourced from PubChem (CID 87278803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).