12-[2-(2-methylprop-2-enoyloxy)propan-2-yloxy]-12-oxododecanoic acid

C19H32O6 — CID 155658730

IUPAC12-[2-(2-methylprop-2-enoyloxy)propan-2-yloxy]-12-oxododecanoic acid
SMILESC=C(C)C(=O)OC(C)(C)OC(=O)CCCCCCCCCCC(=O)O
InChIInChI=1S/C19H32O6/c1-15(2)18(23)25-19(3,4)24-17(22)14-12-10-8-6-5-7-9-11-13-16(20)21/h1,5-14H2,2-4H3,(H,20,21)
InChIKeyWZBYELGFGQGTMW-UHFFFAOYSA-N
MW356.46 g/mol
LogP4.37
Rot. Bonds14

About 12-[2-(2-methylprop-2-enoyloxy)propan-2-yloxy]-12-oxododecanoic acid

12-[2-(2-methylprop-2-enoyloxy)propan-2-yloxy]-12-oxododecanoic acid (PubChem CID 155658730) has the molecular formula C19H32O6 and a molecular weight of 356.46 g/mol. Its IUPAC name is 12-[2-(2-methylprop-2-enoyloxy)propan-2-yloxy]-12-oxododecanoic acid.

Molecular Properties

Compound Name12-[2-(2-methylprop-2-enoyloxy)propan-2-yloxy]-12-oxododecanoic acid
PubChem CID155658730
Molecular FormulaC19H32O6
Molecular Weight356.46 g/mol
Exact Mass356.22
IUPAC Name12-[2-(2-methylprop-2-enoyloxy)propan-2-yloxy]-12-oxododecanoic acid
SMILESC=C(C)C(=O)OC(C)(C)OC(=O)CCCCCCCCCCC(=O)O
InChIInChI=1S/C19H32O6/c1-15(2)18(23)25-19(3,4)24-17(22)14-12-10-8-6-5-7-9-11-13-16(20)21/h1,5-14H2,2-4H3,(H,20,21)
InChIKeyWZBYELGFGQGTMW-UHFFFAOYSA-N
XLogP4.37
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

8-[2-methyl-2-(2-methylprop-2-enoyloxy)propoxy]-8-oxooctanoic acid
CID 155658735
6-[8-(2-methylprop-2-enoyloxy)octoxy]-6-oxohexanoic acid
CID 155658741
9-(2-methylprop-2-enoyloxy)nonanoic acid
CID 58887171
14-(2-methylprop-2-enoyloxy)tetradecanoic acid
CID 139687613
bis[2-methyl-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] dodecanedioate
CID 170682365
6-(8-hexylhexadecan-8-yloxy)-6-oxohexanoic acid
CID 150932569
dodecanoic acid;bis(2-methylprop-1-ene)
CID 160518474
18-methylnonadec-18-enoic acid
CID 123841309
7-(1-cyclopropylidene-2-methylprop-2-enoxy)-7-methyloctanoic acid
CID 88968532
3-[1,1-bis(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropanoic acid
CID 18539506
6-[2-(2-methylprop-2-enoyloxy)propoxy]-6-oxohexanoic acid
CID 87076914
2-dodecoxypropan-2-yl 2-methylprop-2-enoate
CID 139797914

Frequently Asked Questions

What is the IUPAC name of 12-[2-(2-methylprop-2-enoyloxy)propan-2-yloxy]-12-oxododecanoic acid?
The IUPAC name of 12-[2-(2-methylprop-2-enoyloxy)propan-2-yloxy]-12-oxododecanoic acid (CID 155658730) is 12-[2-(2-methylprop-2-enoyloxy)propan-2-yloxy]-12-oxododecanoic acid.
What is the SMILES notation for 12-[2-(2-methylprop-2-enoyloxy)propan-2-yloxy]-12-oxododecanoic acid?
The canonical SMILES for 12-[2-(2-methylprop-2-enoyloxy)propan-2-yloxy]-12-oxododecanoic acid is C=C(C)C(=O)OC(C)(C)OC(=O)CCCCCCCCCCC(=O)O.
What is the InChIKey of 12-[2-(2-methylprop-2-enoyloxy)propan-2-yloxy]-12-oxododecanoic acid?
The InChIKey is WZBYELGFGQGTMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O6/c1-15(2)18(23)25-19(3,4)24-17(22)14-12-10-8-6-5-7-9-11-13-16(20)21/h1,5-14H2,2-4H3,(H,20,21).
What are the key properties of 12-[2-(2-methylprop-2-enoyloxy)propan-2-yloxy]-12-oxododecanoic acid?
12-[2-(2-methylprop-2-enoyloxy)propan-2-yloxy]-12-oxododecanoic acid has a molecular weight of 356.46 g/mol, XLogP of 4.37, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[2-(2-methylprop-2-enoyloxy)propan-2-yloxy]-12-oxododecanoic acid is sourced from PubChem (CID 155658730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).