2-methylprop-2-enoic acid;2-octadecoxyethyl 2-methylprop-2-enoate;prop-2-enoic acid

C31H56O7 — CID 88597701

IUPAC2-methylprop-2-enoic acid;2-octadecoxyethyl 2-methylprop-2-enoate;prop-2-enoic acid
SMILESC=C(C)C(=O)O.C=C(C)C(=O)OCCOCCCCCCCCCCCCCCCCCC.C=CC(=O)O
InChIInChI=1S/C24H46O3.C4H6O2.C3H4O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-21-22-27-24(25)23(2)3;1-3(2)4(5)6;1-2-3(4)5/h2,4-22H2,1,3H3;1H2,2H3,(H,5,6);2H,1H2,(H,4,5)
InChIKeyGIXJQQOQLWDXLQ-UHFFFAOYSA-N
MW540.78 g/mol
LogP8.29
Rot. Bonds23

About 2-methylprop-2-enoic acid;2-octadecoxyethyl 2-methylprop-2-enoate;prop-2-enoic acid

2-methylprop-2-enoic acid;2-octadecoxyethyl 2-methylprop-2-enoate;prop-2-enoic acid (PubChem CID 88597701) has the molecular formula C31H56O7 and a molecular weight of 540.78 g/mol. Its IUPAC name is 2-methylprop-2-enoic acid;2-octadecoxyethyl 2-methylprop-2-enoate;prop-2-enoic acid.

Molecular Properties

Compound Name2-methylprop-2-enoic acid;2-octadecoxyethyl 2-methylprop-2-enoate;prop-2-enoic acid
PubChem CID88597701
Molecular FormulaC31H56O7
Molecular Weight540.78 g/mol
Exact Mass540.40
IUPAC Name2-methylprop-2-enoic acid;2-octadecoxyethyl 2-methylprop-2-enoate;prop-2-enoic acid
SMILESC=C(C)C(=O)O.C=C(C)C(=O)OCCOCCCCCCCCCCCCCCCCCC.C=CC(=O)O
InChIInChI=1S/C24H46O3.C4H6O2.C3H4O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-21-22-27-24(25)23(2)3;1-3(2)4(5)6;1-2-3(4)5/h2,4-22H2,1,3H3;1H2,2H3,(H,5,6);2H,1H2,(H,4,5)
InChIKeyGIXJQQOQLWDXLQ-UHFFFAOYSA-N
XLogP8.29
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.78
LogP ≤ 58.29
H-Bond Donors ≤ 52
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-[2-[2-[2-[2-(2-pentoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 102117026
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl prop-2-enoate;nonyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 160761810
12-octoxydodecyl 2-methylprop-2-enoate
CID 139797904
dodecyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 18508448
5-pentoxypentyl 2-methylprop-2-enoate
CID 139797922
10-pentoxydecyl 2-methylprop-2-enoate
CID 139797940
2-octadec-9-enoxyethyl 2-methylprop-2-enoate
CID 90778770
N,N-dimethylprop-2-enamide;2-dodecoxyethyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate
CID 170852426
2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 22247396
butyl 2-methylprop-2-enoate;butyl prop-2-enoate;2-methylprop-2-enoic acid;prop-2-enoic acid
CID 161441199
decyl prop-2-enoate;dodecyl prop-2-enoate;nonacosyl 2-methylprop-2-enoate;nonyl prop-2-enoate;octacosyl 2-methylprop-2-enoate;triacontyl 2-methylprop-2-enoate;undecyl prop-2-enoate
CID 158639782
octadecyl prop-2-enoate;tridecyl 2-methylprop-2-enoate
CID 157275770

Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-enoic acid;2-octadecoxyethyl 2-methylprop-2-enoate;prop-2-enoic acid?
The IUPAC name of 2-methylprop-2-enoic acid;2-octadecoxyethyl 2-methylprop-2-enoate;prop-2-enoic acid (CID 88597701) is 2-methylprop-2-enoic acid;2-octadecoxyethyl 2-methylprop-2-enoate;prop-2-enoic acid.
What is the SMILES notation for 2-methylprop-2-enoic acid;2-octadecoxyethyl 2-methylprop-2-enoate;prop-2-enoic acid?
The canonical SMILES for 2-methylprop-2-enoic acid;2-octadecoxyethyl 2-methylprop-2-enoate;prop-2-enoic acid is C=C(C)C(=O)O.C=C(C)C(=O)OCCOCCCCCCCCCCCCCCCCCC.C=CC(=O)O.
What is the InChIKey of 2-methylprop-2-enoic acid;2-octadecoxyethyl 2-methylprop-2-enoate;prop-2-enoic acid?
The InChIKey is GIXJQQOQLWDXLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O3.C4H6O2.C3H4O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-21-22-27-24(25)23(2)3;1-3(2)4(5)6;1-2-3(4)5/h2,4-22H2,1,3H3;1H2,2H3,(H,5,6);2H,1H2,(H,4,5).
What are the key properties of 2-methylprop-2-enoic acid;2-octadecoxyethyl 2-methylprop-2-enoate;prop-2-enoic acid?
2-methylprop-2-enoic acid;2-octadecoxyethyl 2-methylprop-2-enoate;prop-2-enoic acid has a molecular weight of 540.78 g/mol, XLogP of 8.29, 23 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enoic acid;2-octadecoxyethyl 2-methylprop-2-enoate;prop-2-enoic acid is sourced from PubChem (CID 88597701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).