12-hydroxyoctadecanoic acid;methyl 2-methylprop-2-enoate;bis(2-methylprop-2-enoic acid);oxiran-2-ylmethyl 2-methylprop-2-enoate;propane-1,2-diol

C41H74O14 — CID 170851902

IUPAC12-hydroxyoctadecanoic acid;methyl 2-methylprop-2-enoate;bis(2-methylprop-2-enoic acid);oxiran-2-ylmethyl 2-methylprop-2-enoate;propane-1,2-diol
SMILESC=C(C)C(=O)O.C=C(C)C(=O)O.C=C(C)C(=O)OC.C=C(C)C(=O)OCC1CO1.CC(O)CO.CCCCCCC(O)CCCCCCCCCCC(=O)O
InChIInChI=1S/C18H36O3.C7H10O3.C5H8O2.2C4H6O2.C3H8O2/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;1-4(2)5(6)7-3;2*1-3(2)4(5)6;1-3(5)2-4/h17,19H,2-16H2,1H3,(H,20,21);6H,1,3-4H2,2H3;1H2,2-3H3;2*1H2,2H3,(H,5,6);3-5H,2H2,1H3
InChIKeyKOVOANJISBILMU-UHFFFAOYSA-N
MW791.03 g/mol
LogP7.20
Rot. Bonds23

About 12-hydroxyoctadecanoic acid;methyl 2-methylprop-2-enoate;bis(2-methylprop-2-enoic acid);oxiran-2-ylmethyl 2-methylprop-2-enoate;propane-1,2-diol

12-hydroxyoctadecanoic acid;methyl 2-methylprop-2-enoate;bis(2-methylprop-2-enoic acid);oxiran-2-ylmethyl 2-methylprop-2-enoate;propane-1,2-diol (PubChem CID 170851902) has the molecular formula C41H74O14 and a molecular weight of 791.03 g/mol. Its IUPAC name is 12-hydroxyoctadecanoic acid;methyl 2-methylprop-2-enoate;bis(2-methylprop-2-enoic acid);oxiran-2-ylmethyl 2-methylprop-2-enoate;propane-1,2-diol.

Molecular Properties

Compound Name12-hydroxyoctadecanoic acid;methyl 2-methylprop-2-enoate;bis(2-methylprop-2-enoic acid);oxiran-2-ylmethyl 2-methylprop-2-enoate;propane-1,2-diol
PubChem CID170851902
Molecular FormulaC41H74O14
Molecular Weight791.03 g/mol
Exact Mass790.51
IUPAC Name12-hydroxyoctadecanoic acid;methyl 2-methylprop-2-enoate;bis(2-methylprop-2-enoic acid);oxiran-2-ylmethyl 2-methylprop-2-enoate;propane-1,2-diol
SMILESC=C(C)C(=O)O.C=C(C)C(=O)O.C=C(C)C(=O)OC.C=C(C)C(=O)OCC1CO1.CC(O)CO.CCCCCCC(O)CCCCCCCCCCC(=O)O
InChIInChI=1S/C18H36O3.C7H10O3.C5H8O2.2C4H6O2.C3H8O2/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;1-4(2)5(6)7-3;2*1-3(2)4(5)6;1-3(5)2-4/h17,19H,2-16H2,1H3,(H,20,21);6H,1,3-4H2,2H3;1H2,2-3H3;2*1H2,2H3,(H,5,6);3-5H,2H2,1H3
InChIKeyKOVOANJISBILMU-UHFFFAOYSA-N
XLogP7.20
TPSA237.72 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms55
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500791.03
LogP ≤ 57.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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;methyl 2-methylprop-2-enoate;bis(2-methylprop-2-enoic acid);oxiran-2-ylmethyl 2-methylprop-2-enoate;propane-1,2-diol?
The IUPAC name of 12-hydroxyoctadecanoic acid;methyl 2-methylprop-2-enoate;bis(2-methylprop-2-enoic acid);oxiran-2-ylmethyl 2-methylprop-2-enoate;propane-1,2-diol (CID 170851902) is 12-hydroxyoctadecanoic acid;methyl 2-methylprop-2-enoate;bis(2-methylprop-2-enoic acid);oxiran-2-ylmethyl 2-methylprop-2-enoate;propane-1,2-diol.
What is the SMILES notation for 12-hydroxyoctadecanoic acid;methyl 2-methylprop-2-enoate;bis(2-methylprop-2-enoic acid);oxiran-2-ylmethyl 2-methylprop-2-enoate;propane-1,2-diol?
The canonical SMILES for 12-hydroxyoctadecanoic acid;methyl 2-methylprop-2-enoate;bis(2-methylprop-2-enoic acid);oxiran-2-ylmethyl 2-methylprop-2-enoate;propane-1,2-diol is C=C(C)C(=O)O.C=C(C)C(=O)O.C=C(C)C(=O)OC.C=C(C)C(=O)OCC1CO1.CC(O)CO.CCCCCCC(O)CCCCCCCCCCC(=O)O.
What is the InChIKey of 12-hydroxyoctadecanoic acid;methyl 2-methylprop-2-enoate;bis(2-methylprop-2-enoic acid);oxiran-2-ylmethyl 2-methylprop-2-enoate;propane-1,2-diol?
The InChIKey is KOVOANJISBILMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O3.C7H10O3.C5H8O2.2C4H6O2.C3H8O2/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;1-4(2)5(6)7-3;2*1-3(2)4(5)6;1-3(5)2-4/h17,19H,2-16H2,1H3,(H,20,21);6H,1,3-4H2,2H3;1H2,2-3H3;2*1H2,2H3,(H,5,6);3-5H,2H2,1H3.
What are the key properties of 12-hydroxyoctadecanoic acid;methyl 2-methylprop-2-enoate;bis(2-methylprop-2-enoic acid);oxiran-2-ylmethyl 2-methylprop-2-enoate;propane-1,2-diol?
12-hydroxyoctadecanoic acid;methyl 2-methylprop-2-enoate;bis(2-methylprop-2-enoic acid);oxiran-2-ylmethyl 2-methylprop-2-enoate;propane-1,2-diol has a molecular weight of 791.03 g/mol, XLogP of 7.20, 23 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 12-hydroxyoctadecanoic acid;methyl 2-methylprop-2-enoate;bis(2-methylprop-2-enoic acid);oxiran-2-ylmethyl 2-methylprop-2-enoate;propane-1,2-diol is sourced from PubChem (CID 170851902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).