9-(2-methylprop-2-enoyloxy)nonanoic acid

C13H22O4 — CID 58887171

IUPAC9-(2-methylprop-2-enoyloxy)nonanoic acid
SMILESC=C(C)C(=O)OCCCCCCCCC(=O)O
InChIInChI=1S/C13H22O4/c1-11(2)13(16)17-10-8-6-4-3-5-7-9-12(14)15/h1,3-10H2,2H3,(H,14,15)
InChIKeyCGWKZTMSLCPTRX-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.92
Rot. Bonds10

About 9-(2-methylprop-2-enoyloxy)nonanoic acid

9-(2-methylprop-2-enoyloxy)nonanoic acid (PubChem CID 58887171) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is 9-(2-methylprop-2-enoyloxy)nonanoic acid.

Molecular Properties

Compound Name9-(2-methylprop-2-enoyloxy)nonanoic acid
PubChem CID58887171
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name9-(2-methylprop-2-enoyloxy)nonanoic acid
SMILESC=C(C)C(=O)OCCCCCCCCC(=O)O
InChIInChI=1S/C13H22O4/c1-11(2)13(16)17-10-8-6-4-3-5-7-9-12(14)15/h1,3-10H2,2H3,(H,14,15)
InChIKeyCGWKZTMSLCPTRX-UHFFFAOYSA-N
XLogP2.92
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.92
H-Bond Donors ≤ 51
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

14-(2-methylprop-2-enoyloxy)tetradecanoic acid
CID 139687613
6-[8-(2-methylprop-2-enoyloxy)octoxy]-6-oxohexanoic acid
CID 155658741
7-methyloct-7-enyl 2-methylprop-2-enoate
CID 54224103
ethene;4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;6-(2-methylprop-2-enoyloxy)hexyl 2-methylprop-2-enoate
CID 88685309
10-[3-(2-methylprop-2-enoyloxy)propylamino]-10-oxodecanoic acid
CID 118143869
8-[3-(2-methylprop-2-enoyloxy)propylamino]-8-oxooctanoic acid
CID 118143504
bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate
CID 118147382
6-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]hexanoic acid
CID 143847677
6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[2-(2-methylprop-2-enoyloxy)ethoxy]hexanoylperoxy]hexanoylperoxy]hexanoylperoxy]hexanoylperoxy]hexanoylperoxy]hexanoylperoxy]hexanoylperoxy]hexanoylperoxy]hexanoylperoxy]hexanoic acid
CID 88979296
(13-hydrazinyl-13-oxotridecyl) 2-methylprop-2-enoate
CID 87973462
hexane-1,6-diol;9-(2-methylprop-2-enoyloxy)nonyl 2-methylprop-2-enoate
CID 90169594
dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;icosyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate
CID 170851547

Frequently Asked Questions

What is the IUPAC name of 9-(2-methylprop-2-enoyloxy)nonanoic acid?
The IUPAC name of 9-(2-methylprop-2-enoyloxy)nonanoic acid (CID 58887171) is 9-(2-methylprop-2-enoyloxy)nonanoic acid.
What is the SMILES notation for 9-(2-methylprop-2-enoyloxy)nonanoic acid?
The canonical SMILES for 9-(2-methylprop-2-enoyloxy)nonanoic acid is C=C(C)C(=O)OCCCCCCCCC(=O)O.
What is the InChIKey of 9-(2-methylprop-2-enoyloxy)nonanoic acid?
The InChIKey is CGWKZTMSLCPTRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-11(2)13(16)17-10-8-6-4-3-5-7-9-12(14)15/h1,3-10H2,2H3,(H,14,15).
What are the key properties of 9-(2-methylprop-2-enoyloxy)nonanoic acid?
9-(2-methylprop-2-enoyloxy)nonanoic acid has a molecular weight of 242.31 g/mol, XLogP of 2.92, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-methylprop-2-enoyloxy)nonanoic acid is sourced from PubChem (CID 58887171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).