(2-hydroxy-4-prop-2-enoyloxycyclohexyl) 2-methylbutanoate;methane;methyl 2,2-dimethylbutanoate;1-methylheptadecane-1,3,5,7,9,11,13,15-octacarboxylic acid

C49H82O23 — CID 159374212

IUPAC(2-hydroxy-4-prop-2-enoyloxycyclohexyl) 2-methylbutanoate;methane;methyl 2,2-dimethylbutanoate;1-methylheptadecane-1,3,5,7,9,11,13,15-octacarboxylic acid
SMILESC.C.C=CC(=O)OC1CCC(OC(=O)C(C)CC)C(O)C1.CCC(C)(C)C(=O)OC.CCC(CC(CC(CC(CC(CC(CC(CC(C)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C26H38O16.C14H22O5.C7H14O2.2CH4/c1-3-12(20(29)30)5-14(22(33)34)7-16(24(37)38)9-18(26(41)42)10-17(25(39)40)8-15(23(35)36)6-13(21(31)32)4-11(2)19(27)28;1-4-9(3)14(17)19-12-7-6-10(8-11(12)15)18-13(16)5-2;1-5-7(2,3)6(8)9-4;;/h11-18H,3-10H2,1-2H3,(H,27,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42);5,9-12,15H,2,4,6-8H2,1,3H3;5H2,1-4H3;2*1H4
InChIKeyLKCLHBYZHYVAPI-UHFFFAOYSA-N
MW1039.17 g/mol
LogP6.21
Rot. Bonds30

About (2-hydroxy-4-prop-2-enoyloxycyclohexyl) 2-methylbutanoate;methane;methyl 2,2-dimethylbutanoate;1-methylheptadecane-1,3,5,7,9,11,13,15-octacarboxylic acid

(2-hydroxy-4-prop-2-enoyloxycyclohexyl) 2-methylbutanoate;methane;methyl 2,2-dimethylbutanoate;1-methylheptadecane-1,3,5,7,9,11,13,15-octacarboxylic acid (PubChem CID 159374212) has the molecular formula C49H82O23 and a molecular weight of 1039.17 g/mol. Its IUPAC name is (2-hydroxy-4-prop-2-enoyloxycyclohexyl) 2-methylbutanoate;methane;methyl 2,2-dimethylbutanoate;1-methylheptadecane-1,3,5,7,9,11,13,15-octacarboxylic acid.

Molecular Properties

Compound Name(2-hydroxy-4-prop-2-enoyloxycyclohexyl) 2-methylbutanoate;methane;methyl 2,2-dimethylbutanoate;1-methylheptadecane-1,3,5,7,9,11,13,15-octacarboxylic acid
PubChem CID159374212
Molecular FormulaC49H82O23
Molecular Weight1039.17 g/mol
Exact Mass1038.52
IUPAC Name(2-hydroxy-4-prop-2-enoyloxycyclohexyl) 2-methylbutanoate;methane;methyl 2,2-dimethylbutanoate;1-methylheptadecane-1,3,5,7,9,11,13,15-octacarboxylic acid
SMILESC.C.C=CC(=O)OC1CCC(OC(=O)C(C)CC)C(O)C1.CCC(C)(C)C(=O)OC.CCC(CC(CC(CC(CC(CC(CC(CC(C)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C26H38O16.C14H22O5.C7H14O2.2CH4/c1-3-12(20(29)30)5-14(22(33)34)7-16(24(37)38)9-18(26(41)42)10-17(25(39)40)8-15(23(35)36)6-13(21(31)32)4-11(2)19(27)28;1-4-9(3)14(17)19-12-7-6-10(8-11(12)15)18-13(16)5-2;1-5-7(2,3)6(8)9-4;;/h11-18H,3-10H2,1-2H3,(H,27,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42);5,9-12,15H,2,4,6-8H2,1,3H3;5H2,1-4H3;2*1H4
InChIKeyLKCLHBYZHYVAPI-UHFFFAOYSA-N
XLogP6.21
TPSA397.53 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds30
Heavy Atoms72
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001039.17
LogP ≤ 56.21
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-4-prop-2-enoyloxycyclohexyl) 2-methylbutanoate;methane;methyl 2,2-dimethylbutanoate;1-methylheptadecane-1,3,5,7,9,11,13,15-octacarboxylic acid?
The IUPAC name of (2-hydroxy-4-prop-2-enoyloxycyclohexyl) 2-methylbutanoate;methane;methyl 2,2-dimethylbutanoate;1-methylheptadecane-1,3,5,7,9,11,13,15-octacarboxylic acid (CID 159374212) is (2-hydroxy-4-prop-2-enoyloxycyclohexyl) 2-methylbutanoate;methane;methyl 2,2-dimethylbutanoate;1-methylheptadecane-1,3,5,7,9,11,13,15-octacarboxylic acid.
What is the SMILES notation for (2-hydroxy-4-prop-2-enoyloxycyclohexyl) 2-methylbutanoate;methane;methyl 2,2-dimethylbutanoate;1-methylheptadecane-1,3,5,7,9,11,13,15-octacarboxylic acid?
The canonical SMILES for (2-hydroxy-4-prop-2-enoyloxycyclohexyl) 2-methylbutanoate;methane;methyl 2,2-dimethylbutanoate;1-methylheptadecane-1,3,5,7,9,11,13,15-octacarboxylic acid is C.C.C=CC(=O)OC1CCC(OC(=O)C(C)CC)C(O)C1.CCC(C)(C)C(=O)OC.CCC(CC(CC(CC(CC(CC(CC(CC(C)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of (2-hydroxy-4-prop-2-enoyloxycyclohexyl) 2-methylbutanoate;methane;methyl 2,2-dimethylbutanoate;1-methylheptadecane-1,3,5,7,9,11,13,15-octacarboxylic acid?
The InChIKey is LKCLHBYZHYVAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O16.C14H22O5.C7H14O2.2CH4/c1-3-12(20(29)30)5-14(22(33)34)7-16(24(37)38)9-18(26(41)42)10-17(25(39)40)8-15(23(35)36)6-13(21(31)32)4-11(2)19(27)28;1-4-9(3)14(17)19-12-7-6-10(8-11(12)15)18-13(16)5-2;1-5-7(2,3)6(8)9-4;;/h11-18H,3-10H2,1-2H3,(H,27,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42);5,9-12,15H,2,4,6-8H2,1,3H3;5H2,1-4H3;2*1H4.
What are the key properties of (2-hydroxy-4-prop-2-enoyloxycyclohexyl) 2-methylbutanoate;methane;methyl 2,2-dimethylbutanoate;1-methylheptadecane-1,3,5,7,9,11,13,15-octacarboxylic acid?
(2-hydroxy-4-prop-2-enoyloxycyclohexyl) 2-methylbutanoate;methane;methyl 2,2-dimethylbutanoate;1-methylheptadecane-1,3,5,7,9,11,13,15-octacarboxylic acid has a molecular weight of 1039.17 g/mol, XLogP of 6.21, 30 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-4-prop-2-enoyloxycyclohexyl) 2-methylbutanoate;methane;methyl 2,2-dimethylbutanoate;1-methylheptadecane-1,3,5,7,9,11,13,15-octacarboxylic acid is sourced from PubChem (CID 159374212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).