2-methylprop-2-enoic acid;2-(1-propoxynonyl)phenol

C22H36O4 — CID 175540588

IUPAC2-methylprop-2-enoic acid;2-(1-propoxynonyl)phenol
SMILESC=C(C)C(=O)O.CCCCCCCCC(OCCC)c1ccccc1O
InChIInChI=1S/C18H30O2.C4H6O2/c1-3-5-6-7-8-9-14-18(20-15-4-2)16-12-10-11-13-17(16)19;1-3(2)4(5)6/h10-13,18-19H,3-9,14-15H2,1-2H3;1H2,2H3,(H,5,6)
InChIKeyQYFKZNOLJIIFQZ-UHFFFAOYSA-N
MW364.53 g/mol
LogP6.26
Rot. Bonds12

About 2-methylprop-2-enoic acid;2-(1-propoxynonyl)phenol

2-methylprop-2-enoic acid;2-(1-propoxynonyl)phenol (PubChem CID 175540588) has the molecular formula C22H36O4 and a molecular weight of 364.53 g/mol. Its IUPAC name is 2-methylprop-2-enoic acid;2-(1-propoxynonyl)phenol.

Molecular Properties

Compound Name2-methylprop-2-enoic acid;2-(1-propoxynonyl)phenol
PubChem CID175540588
Molecular FormulaC22H36O4
Molecular Weight364.53 g/mol
Exact Mass364.26
IUPAC Name2-methylprop-2-enoic acid;2-(1-propoxynonyl)phenol
SMILESC=C(C)C(=O)O.CCCCCCCCC(OCCC)c1ccccc1O
InChIInChI=1S/C18H30O2.C4H6O2/c1-3-5-6-7-8-9-14-18(20-15-4-2)16-12-10-11-13-17(16)19;1-3(2)4(5)6/h10-13,18-19H,3-9,14-15H2,1-2H3;1H2,2H3,(H,5,6)
InChIKeyQYFKZNOLJIIFQZ-UHFFFAOYSA-N
XLogP6.26
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.53
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

formaldehyde;2-tridecan-5-ylphenol
CID 130205554
1-phenylnonyl 2-methylprop-2-enoate
CID 22335755
1-phenyldecyl 2-methylprop-2-enoate
CID 140764423
2-pentadecan-6-ylphenol
CID 66865451
7-(2-hydroxyphenyl)octadecanoic acid
CID 101311355
2-methylprop-2-enoic acid;2-nonylphenol
CID 66599734
[3-(1-butoxyhexyl)-2-hydroxyphenyl] hydrogen carbonate
CID 69498454
2-tetradecan-3-ylphenol
CID 66866793
2-dodecan-3-ylphenol
CID 12820018
1-dodecoxyhexylbenzene
CID 174774790
2-(1-phenoxynonan-2-yl)phenol
CID 175286505
2-(1-phenylnonyl)phenol
CID 67177643

Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-enoic acid;2-(1-propoxynonyl)phenol?
The IUPAC name of 2-methylprop-2-enoic acid;2-(1-propoxynonyl)phenol (CID 175540588) is 2-methylprop-2-enoic acid;2-(1-propoxynonyl)phenol.
What is the SMILES notation for 2-methylprop-2-enoic acid;2-(1-propoxynonyl)phenol?
The canonical SMILES for 2-methylprop-2-enoic acid;2-(1-propoxynonyl)phenol is C=C(C)C(=O)O.CCCCCCCCC(OCCC)c1ccccc1O.
What is the InChIKey of 2-methylprop-2-enoic acid;2-(1-propoxynonyl)phenol?
The InChIKey is QYFKZNOLJIIFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O2.C4H6O2/c1-3-5-6-7-8-9-14-18(20-15-4-2)16-12-10-11-13-17(16)19;1-3(2)4(5)6/h10-13,18-19H,3-9,14-15H2,1-2H3;1H2,2H3,(H,5,6).
What are the key properties of 2-methylprop-2-enoic acid;2-(1-propoxynonyl)phenol?
2-methylprop-2-enoic acid;2-(1-propoxynonyl)phenol has a molecular weight of 364.53 g/mol, XLogP of 6.26, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enoic acid;2-(1-propoxynonyl)phenol is sourced from PubChem (CID 175540588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).