3-hydroxypropyl prop-2-enoate;octanamide;bis(prop-2-enoic acid)

C20H35NO8 — CID 160627870

IUPAC3-hydroxypropyl prop-2-enoate;octanamide;bis(prop-2-enoic acid)
SMILESC=CC(=O)O.C=CC(=O)O.C=CC(=O)OCCCO.CCCCCCCC(N)=O
InChIInChI=1S/C8H17NO.C6H10O3.2C3H4O2/c1-2-3-4-5-6-7-8(9)10;1-2-6(8)9-5-3-4-7;2*1-2-3(4)5/h2-7H2,1H3,(H2,9,10);2,7H,1,3-5H2;2*2H,1H2,(H,4,5)
InChIKeyRHNRLJZVMKZSGW-UHFFFAOYSA-N
MW417.50 g/mol
LogP2.44
Rot. Bonds12

About 3-hydroxypropyl prop-2-enoate;octanamide;bis(prop-2-enoic acid)

3-hydroxypropyl prop-2-enoate;octanamide;bis(prop-2-enoic acid) (PubChem CID 160627870) has the molecular formula C20H35NO8 and a molecular weight of 417.50 g/mol. Its IUPAC name is 3-hydroxypropyl prop-2-enoate;octanamide;bis(prop-2-enoic acid).

Molecular Properties

Compound Name3-hydroxypropyl prop-2-enoate;octanamide;bis(prop-2-enoic acid)
PubChem CID160627870
Molecular FormulaC20H35NO8
Molecular Weight417.50 g/mol
Exact Mass417.24
IUPAC Name3-hydroxypropyl prop-2-enoate;octanamide;bis(prop-2-enoic acid)
SMILESC=CC(=O)O.C=CC(=O)O.C=CC(=O)OCCCO.CCCCCCCC(N)=O
InChIInChI=1S/C8H17NO.C6H10O3.2C3H4O2/c1-2-3-4-5-6-7-8(9)10;1-2-6(8)9-5-3-4-7;2*1-2-3(4)5/h2-7H2,1H3,(H2,9,10);2,7H,1,3-5H2;2*2H,1H2,(H,4,5)
InChIKeyRHNRLJZVMKZSGW-UHFFFAOYSA-N
XLogP2.44
TPSA164.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.50
LogP ≤ 52.44
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

decan-1-ol;decyl prop-2-enoate
CID 158001479
octyl prop-2-enoate;prop-2-enoic acid
CID 87340168
ethane-1,2-diol;hexyl prop-2-enoate
CID 87769837
ethenol;hexyl prop-2-enoate;prop-2-enoic acid
CID 88838296
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate
CID 159699669
pentatriacontyl prop-2-enoate
CID 141309454
docosyl prop-2-enoate;henicosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 161245650
hexyl prop-2-enoate
CID 17259
docosyl prop-2-enoate;henicosyl prop-2-enoate;icosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 159127322
decyl prop-2-enoate
CID 162172023
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate;tridecyl prop-2-enoate
CID 159575283
hexadecyl prop-2-enoate;hydrofluoride
CID 159337716

Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropyl prop-2-enoate;octanamide;bis(prop-2-enoic acid)?
The IUPAC name of 3-hydroxypropyl prop-2-enoate;octanamide;bis(prop-2-enoic acid) (CID 160627870) is 3-hydroxypropyl prop-2-enoate;octanamide;bis(prop-2-enoic acid).
What is the SMILES notation for 3-hydroxypropyl prop-2-enoate;octanamide;bis(prop-2-enoic acid)?
The canonical SMILES for 3-hydroxypropyl prop-2-enoate;octanamide;bis(prop-2-enoic acid) is C=CC(=O)O.C=CC(=O)O.C=CC(=O)OCCCO.CCCCCCCC(N)=O.
What is the InChIKey of 3-hydroxypropyl prop-2-enoate;octanamide;bis(prop-2-enoic acid)?
The InChIKey is RHNRLJZVMKZSGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO.C6H10O3.2C3H4O2/c1-2-3-4-5-6-7-8(9)10;1-2-6(8)9-5-3-4-7;2*1-2-3(4)5/h2-7H2,1H3,(H2,9,10);2,7H,1,3-5H2;2*2H,1H2,(H,4,5).
What are the key properties of 3-hydroxypropyl prop-2-enoate;octanamide;bis(prop-2-enoic acid)?
3-hydroxypropyl prop-2-enoate;octanamide;bis(prop-2-enoic acid) has a molecular weight of 417.50 g/mol, XLogP of 2.44, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropyl prop-2-enoate;octanamide;bis(prop-2-enoic acid) is sourced from PubChem (CID 160627870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).