2-[10-(2-methylprop-2-enoyloxy)decyl]propanedioic acid

C17H28O6 — CID 14453192

IUPAC2-[10-(2-methylprop-2-enoyloxy)decyl]propanedioic acid
SMILESC=C(C)C(=O)OCCCCCCCCCCC(C(=O)O)C(=O)O
InChIInChI=1S/C17H28O6/c1-13(2)17(22)23-12-10-8-6-4-3-5-7-9-11-14(15(18)19)16(20)21/h14H,1,3-12H2,2H3,(H,18,19)(H,20,21)
InChIKeyJDKSTARXLKKYPS-UHFFFAOYSA-N
MW328.41 g/mol
LogP3.40
Rot. Bonds14

About 2-[10-(2-methylprop-2-enoyloxy)decyl]propanedioic acid

2-[10-(2-methylprop-2-enoyloxy)decyl]propanedioic acid (PubChem CID 14453192) has the molecular formula C17H28O6 and a molecular weight of 328.41 g/mol. Its IUPAC name is 2-[10-(2-methylprop-2-enoyloxy)decyl]propanedioic acid.

Molecular Properties

Compound Name2-[10-(2-methylprop-2-enoyloxy)decyl]propanedioic acid
PubChem CID14453192
Molecular FormulaC17H28O6
Molecular Weight328.41 g/mol
Exact Mass328.19
IUPAC Name2-[10-(2-methylprop-2-enoyloxy)decyl]propanedioic acid
SMILESC=C(C)C(=O)OCCCCCCCCCCC(C(=O)O)C(=O)O
InChIInChI=1S/C17H28O6/c1-13(2)17(22)23-12-10-8-6-4-3-5-7-9-11-14(15(18)19)16(20)21/h14H,1,3-12H2,2H3,(H,18,19)(H,20,21)
InChIKeyJDKSTARXLKKYPS-UHFFFAOYSA-N
XLogP3.40
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-acetyl-5-(2-methylprop-2-enoyloxy)pentanoic acid
CID 174833917
2-amino-6-(2-methylprop-2-enoyloxy)hexanoic acid
CID 123260181
ethene;4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;6-(2-methylprop-2-enoyloxy)hexyl 2-methylprop-2-enoate
CID 88685309
[9-hydroxy-8-(hydroxymethyl)nonyl] 2-methylprop-2-enoate
CID 23046622
bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate
CID 118147382
[7-ethyl-10-(2-methylprop-2-enoyloxy)decyl] 2-methylprop-2-enoate
CID 155725182
11-(2-methylprop-2-enoyloxy)-2-(phosphonomethyl)undecanoic acid
CID 87528739
6-methylheptyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate
CID 175749007
9-(2-methylprop-2-enoyloxy)nonanoic acid
CID 58887171
14-(2-methylprop-2-enoyloxy)tetradecanoic acid
CID 139687613
5-methoxyhexyl 2-methylprop-2-enoate
CID 164776175
octatetracontyl 2-methylprop-2-enoate
CID 141233444

Frequently Asked Questions

What is the IUPAC name of 2-[10-(2-methylprop-2-enoyloxy)decyl]propanedioic acid?
The IUPAC name of 2-[10-(2-methylprop-2-enoyloxy)decyl]propanedioic acid (CID 14453192) is 2-[10-(2-methylprop-2-enoyloxy)decyl]propanedioic acid.
What is the SMILES notation for 2-[10-(2-methylprop-2-enoyloxy)decyl]propanedioic acid?
The canonical SMILES for 2-[10-(2-methylprop-2-enoyloxy)decyl]propanedioic acid is C=C(C)C(=O)OCCCCCCCCCCC(C(=O)O)C(=O)O.
What is the InChIKey of 2-[10-(2-methylprop-2-enoyloxy)decyl]propanedioic acid?
The InChIKey is JDKSTARXLKKYPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O6/c1-13(2)17(22)23-12-10-8-6-4-3-5-7-9-11-14(15(18)19)16(20)21/h14H,1,3-12H2,2H3,(H,18,19)(H,20,21).
What are the key properties of 2-[10-(2-methylprop-2-enoyloxy)decyl]propanedioic acid?
2-[10-(2-methylprop-2-enoyloxy)decyl]propanedioic acid has a molecular weight of 328.41 g/mol, XLogP of 3.40, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-(2-methylprop-2-enoyloxy)decyl]propanedioic acid is sourced from PubChem (CID 14453192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).