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

C17H30O5 — CID 87259475

IUPAC2-[10-(2-methylprop-2-enoxy)decyl]propanedioic acid
SMILESC=C(C)COCCCCCCCCCCC(C(=O)O)C(=O)O
InChIInChI=1S/C17H30O5/c1-14(2)13-22-12-10-8-6-4-3-5-7-9-11-15(16(18)19)17(20)21/h15H,1,3-13H2,2H3,(H,18,19)(H,20,21)
InChIKeyMDDVUWURKCQCFF-UHFFFAOYSA-N
MW314.42 g/mol
LogP3.88
Rot. Bonds15

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

2-[10-(2-methylprop-2-enoxy)decyl]propanedioic acid (PubChem CID 87259475) has the molecular formula C17H30O5 and a molecular weight of 314.42 g/mol. Its IUPAC name is 2-[10-(2-methylprop-2-enoxy)decyl]propanedioic acid.

Molecular Properties

Compound Name2-[10-(2-methylprop-2-enoxy)decyl]propanedioic acid
PubChem CID87259475
Molecular FormulaC17H30O5
Molecular Weight314.42 g/mol
Exact Mass314.21
IUPAC Name2-[10-(2-methylprop-2-enoxy)decyl]propanedioic acid
SMILESC=C(C)COCCCCCCCCCCC(C(=O)O)C(=O)O
InChIInChI=1S/C17H30O5/c1-14(2)13-22-12-10-8-6-4-3-5-7-9-11-15(16(18)19)17(20)21/h15H,1,3-13H2,2H3,(H,18,19)(H,20,21)
InChIKeyMDDVUWURKCQCFF-UHFFFAOYSA-N
XLogP3.88
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.42
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

12-(2-methylprop-2-enoxy)-2-(phosphonomethyl)dodecanoic acid
CID 87307301
2-[10-(2-methylprop-2-enoyloxy)decyl]propanedioic acid
CID 14453192
4-(2-methylprop-2-enoxy)butanoic acid
CID 10103402
1-(2-methylprop-2-enoxy)dodecane
CID 156690078
1-(10-methylundecoxy)propan-2-one
CID 171604608
CID 59269543
CID 59269543
7-(2-methylprop-2-enoxy)heptoxymethylbenzene
CID 19780192
4-(2-methylprop-2-enoxy)-N-propan-2-ylbutan-1-amine
CID 166111983
2-nonacosylpropanedioic acid
CID 19851286
2-octylpropanedioic acid
CID 12972
2-icosylpropanedioic acid
CID 11582738
3-methoxy-2-[2-(2-methylprop-2-enoxy)ethylamino]propanoic acid
CID 103268606

Frequently Asked Questions

What is the IUPAC name of 2-[10-(2-methylprop-2-enoxy)decyl]propanedioic acid?
The IUPAC name of 2-[10-(2-methylprop-2-enoxy)decyl]propanedioic acid (CID 87259475) is 2-[10-(2-methylprop-2-enoxy)decyl]propanedioic acid.
What is the SMILES notation for 2-[10-(2-methylprop-2-enoxy)decyl]propanedioic acid?
The canonical SMILES for 2-[10-(2-methylprop-2-enoxy)decyl]propanedioic acid is C=C(C)COCCCCCCCCCCC(C(=O)O)C(=O)O.
What is the InChIKey of 2-[10-(2-methylprop-2-enoxy)decyl]propanedioic acid?
The InChIKey is MDDVUWURKCQCFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O5/c1-14(2)13-22-12-10-8-6-4-3-5-7-9-11-15(16(18)19)17(20)21/h15H,1,3-13H2,2H3,(H,18,19)(H,20,21).
What are the key properties of 2-[10-(2-methylprop-2-enoxy)decyl]propanedioic acid?
2-[10-(2-methylprop-2-enoxy)decyl]propanedioic acid has a molecular weight of 314.42 g/mol, XLogP of 3.88, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-(2-methylprop-2-enoxy)decyl]propanedioic acid is sourced from PubChem (CID 87259475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).