12-hydroxyoctadecanoic acid;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate

C29H52O8 — CID 6454507

IUPAC12-hydroxyoctadecanoic acid;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O.C=C(C)C(=O)OCC1CO1.CCCCCCC(O)CCCCCCCCCCC(=O)O
InChIInChI=1S/C18H36O3.C7H10O3.C4H6O2/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;1-5(2)7(8)10-4-6-3-9-6;1-3(2)4(5)6/h17,19H,2-16H2,1H3,(H,20,21);6H,1,3-4H2,2H3;1H2,2H3,(H,5,6)
InChIKeyGZBJUSGFUYWHTF-UHFFFAOYSA-N
MW528.73 g/mol
LogP6.45
Rot. Bonds20

About 12-hydroxyoctadecanoic acid;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate

12-hydroxyoctadecanoic acid;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate (PubChem CID 6454507) has the molecular formula C29H52O8 and a molecular weight of 528.73 g/mol. Its IUPAC name is 12-hydroxyoctadecanoic acid;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name12-hydroxyoctadecanoic acid;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate
PubChem CID6454507
Molecular FormulaC29H52O8
Molecular Weight528.73 g/mol
Exact Mass528.37
IUPAC Name12-hydroxyoctadecanoic acid;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O.C=C(C)C(=O)OCC1CO1.CCCCCCC(O)CCCCCCCCCCC(=O)O
InChIInChI=1S/C18H36O3.C7H10O3.C4H6O2/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;1-5(2)7(8)10-4-6-3-9-6;1-3(2)4(5)6/h17,19H,2-16H2,1H3,(H,20,21);6H,1,3-4H2,2H3;1H2,2H3,(H,5,6)
InChIKeyGZBJUSGFUYWHTF-UHFFFAOYSA-N
XLogP6.45
TPSA133.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.73
LogP ≤ 56.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 12-hydroxyoctadecanoic acid;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate?
The IUPAC name of 12-hydroxyoctadecanoic acid;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate (CID 6454507) is 12-hydroxyoctadecanoic acid;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate.
What is the SMILES notation for 12-hydroxyoctadecanoic acid;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate?
The canonical SMILES for 12-hydroxyoctadecanoic acid;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate is C=C(C)C(=O)O.C=C(C)C(=O)OCC1CO1.CCCCCCC(O)CCCCCCCCCCC(=O)O.
What is the InChIKey of 12-hydroxyoctadecanoic acid;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate?
The InChIKey is GZBJUSGFUYWHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O3.C7H10O3.C4H6O2/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;1-5(2)7(8)10-4-6-3-9-6;1-3(2)4(5)6/h17,19H,2-16H2,1H3,(H,20,21);6H,1,3-4H2,2H3;1H2,2H3,(H,5,6).
What are the key properties of 12-hydroxyoctadecanoic acid;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate?
12-hydroxyoctadecanoic acid;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate has a molecular weight of 528.73 g/mol, XLogP of 6.45, 20 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-hydroxyoctadecanoic acid;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate is sourced from PubChem (CID 6454507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).