hexakis(2,2-dimethylpropane);(E)-1-(4-hydroxy-3-methoxyphenyl)-10-methylundec-8-en-3-one;1-(4-hydroxy-3-methoxyphenyl)undecan-3-one;bis(2-hydroxy-6-methylbenzoic acid);3-methyl-5-pentadecylphenol;3-methylphenol

C112H190O14 — CID 161128752

IUPAChexakis(2,2-dimethylpropane);(E)-1-(4-hydroxy-3-methoxyphenyl)-10-methylundec-8-en-3-one;1-(4-hydroxy-3-methoxyphenyl)undecan-3-one;bis(2-hydroxy-6-methylbenzoic acid);3-methyl-5-pentadecylphenol;3-methylphenol
SMILESCC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CCCCCCCCC(=O)CCc1ccc(O)c(OC)c1.CCCCCCCCCCCCCCCc1cc(C)cc(O)c1.COc1cc(CCC(=O)CCCC/C=C/C(C)C)ccc1O.Cc1cccc(O)c1.Cc1cccc(O)c1C(=O)O.Cc1cccc(O)c1C(=O)O
InChIInChI=1S/C22H38O.C19H28O3.C18H28O3.2C8H8O3.C7H8O.6C5H12/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-17-20(2)18-22(23)19-21;1-15(2)8-6-4-5-7-9-17(20)12-10-16-11-13-18(21)19(14-16)22-3;1-3-4-5-6-7-8-9-16(19)12-10-15-11-13-17(20)18(14-15)21-2;2*1-5-3-2-4-6(9)7(5)8(10)11;1-6-3-2-4-7(8)5-6;6*1-5(2,3)4/h17-19,23H,3-16H2,1-2H3;6,8,11,13-15,21H,4-5,7,9-10,12H2,1-3H3;11,13-14,20H,3-10,12H2,1-2H3;2*2-4,9H,1H3,(H,10,11);2-5,8H,1H3;6*1-4H3/b;8-6+;;;;;;;;;;
InChIKeyULXALSPKDWYPEQ-NUQBYGBISA-N
MW1760.74 g/mol
LogP33.48
Rot. Bonds37

About hexakis(2,2-dimethylpropane);(E)-1-(4-hydroxy-3-methoxyphenyl)-10-methylundec-8-en-3-one;1-(4-hydroxy-3-methoxyphenyl)undecan-3-one;bis(2-hydroxy-6-methylbenzoic acid);3-methyl-5-pentadecylphenol;3-methylphenol

hexakis(2,2-dimethylpropane);(E)-1-(4-hydroxy-3-methoxyphenyl)-10-methylundec-8-en-3-one;1-(4-hydroxy-3-methoxyphenyl)undecan-3-one;bis(2-hydroxy-6-methylbenzoic acid);3-methyl-5-pentadecylphenol;3-methylphenol (PubChem CID 161128752) has the molecular formula C112H190O14 and a molecular weight of 1760.74 g/mol. Its IUPAC name is hexakis(2,2-dimethylpropane);(E)-1-(4-hydroxy-3-methoxyphenyl)-10-methylundec-8-en-3-one;1-(4-hydroxy-3-methoxyphenyl)undecan-3-one;bis(2-hydroxy-6-methylbenzoic acid);3-methyl-5-pentadecylphenol;3-methylphenol.

Molecular Properties

Compound Namehexakis(2,2-dimethylpropane);(E)-1-(4-hydroxy-3-methoxyphenyl)-10-methylundec-8-en-3-one;1-(4-hydroxy-3-methoxyphenyl)undecan-3-one;bis(2-hydroxy-6-methylbenzoic acid);3-methyl-5-pentadecylphenol;3-methylphenol
PubChem CID161128752
Molecular FormulaC112H190O14
Molecular Weight1760.74 g/mol
Exact Mass1759.42
IUPAC Namehexakis(2,2-dimethylpropane);(E)-1-(4-hydroxy-3-methoxyphenyl)-10-methylundec-8-en-3-one;1-(4-hydroxy-3-methoxyphenyl)undecan-3-one;bis(2-hydroxy-6-methylbenzoic acid);3-methyl-5-pentadecylphenol;3-methylphenol
SMILESCC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CCCCCCCCC(=O)CCc1ccc(O)c(OC)c1.CCCCCCCCCCCCCCCc1cc(C)cc(O)c1.COc1cc(CCC(=O)CCCC/C=C/C(C)C)ccc1O.Cc1cccc(O)c1.Cc1cccc(O)c1C(=O)O.Cc1cccc(O)c1C(=O)O
InChIInChI=1S/C22H38O.C19H28O3.C18H28O3.2C8H8O3.C7H8O.6C5H12/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-17-20(2)18-22(23)19-21;1-15(2)8-6-4-5-7-9-17(20)12-10-16-11-13-18(21)19(14-16)22-3;1-3-4-5-6-7-8-9-16(19)12-10-15-11-13-17(20)18(14-15)21-2;2*1-5-3-2-4-6(9)7(5)8(10)11;1-6-3-2-4-7(8)5-6;6*1-5(2,3)4/h17-19,23H,3-16H2,1-2H3;6,8,11,13-15,21H,4-5,7,9-10,12H2,1-3H3;11,13-14,20H,3-10,12H2,1-2H3;2*2-4,9H,1H3,(H,10,11);2-5,8H,1H3;6*1-4H3/b;8-6+;;;;;;;;;;
InChIKeyULXALSPKDWYPEQ-NUQBYGBISA-N
XLogP33.48
TPSA248.58 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds37
Heavy Atoms126
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001760.74
LogP ≤ 533.48
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze hexakis(2,2-dimethylpropane);(E)-1-(4-hydroxy-3-methoxyphenyl)-10-methylundec-8-en-3-one;1-(4-hydroxy-3-methoxyphenyl)undecan-3-one;bis(2-hydroxy-6-methylbenzoic acid);3-methyl-5-pentadecylphenol;3-methylphenol with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of hexakis(2,2-dimethylpropane);(E)-1-(4-hydroxy-3-methoxyphenyl)-10-methylundec-8-en-3-one;1-(4-hydroxy-3-methoxyphenyl)undecan-3-one;bis(2-hydroxy-6-methylbenzoic acid);3-methyl-5-pentadecylphenol;3-methylphenol?
The IUPAC name of hexakis(2,2-dimethylpropane);(E)-1-(4-hydroxy-3-methoxyphenyl)-10-methylundec-8-en-3-one;1-(4-hydroxy-3-methoxyphenyl)undecan-3-one;bis(2-hydroxy-6-methylbenzoic acid);3-methyl-5-pentadecylphenol;3-methylphenol (CID 161128752) is hexakis(2,2-dimethylpropane);(E)-1-(4-hydroxy-3-methoxyphenyl)-10-methylundec-8-en-3-one;1-(4-hydroxy-3-methoxyphenyl)undecan-3-one;bis(2-hydroxy-6-methylbenzoic acid);3-methyl-5-pentadecylphenol;3-methylphenol.
What is the SMILES notation for hexakis(2,2-dimethylpropane);(E)-1-(4-hydroxy-3-methoxyphenyl)-10-methylundec-8-en-3-one;1-(4-hydroxy-3-methoxyphenyl)undecan-3-one;bis(2-hydroxy-6-methylbenzoic acid);3-methyl-5-pentadecylphenol;3-methylphenol?
The canonical SMILES for hexakis(2,2-dimethylpropane);(E)-1-(4-hydroxy-3-methoxyphenyl)-10-methylundec-8-en-3-one;1-(4-hydroxy-3-methoxyphenyl)undecan-3-one;bis(2-hydroxy-6-methylbenzoic acid);3-methyl-5-pentadecylphenol;3-methylphenol is CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CCCCCCCCC(=O)CCc1ccc(O)c(OC)c1.CCCCCCCCCCCCCCCc1cc(C)cc(O)c1.COc1cc(CCC(=O)CCCC/C=C/C(C)C)ccc1O.Cc1cccc(O)c1.Cc1cccc(O)c1C(=O)O.Cc1cccc(O)c1C(=O)O.
What is the InChIKey of hexakis(2,2-dimethylpropane);(E)-1-(4-hydroxy-3-methoxyphenyl)-10-methylundec-8-en-3-one;1-(4-hydroxy-3-methoxyphenyl)undecan-3-one;bis(2-hydroxy-6-methylbenzoic acid);3-methyl-5-pentadecylphenol;3-methylphenol?
The InChIKey is ULXALSPKDWYPEQ-NUQBYGBISA-N. The full InChI is InChI=1S/C22H38O.C19H28O3.C18H28O3.2C8H8O3.C7H8O.6C5H12/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-17-20(2)18-22(23)19-21;1-15(2)8-6-4-5-7-9-17(20)12-10-16-11-13-18(21)19(14-16)22-3;1-3-4-5-6-7-8-9-16(19)12-10-15-11-13-17(20)18(14-15)21-2;2*1-5-3-2-4-6(9)7(5)8(10)11;1-6-3-2-4-7(8)5-6;6*1-5(2,3)4/h17-19,23H,3-16H2,1-2H3;6,8,11,13-15,21H,4-5,7,9-10,12H2,1-3H3;11,13-14,20H,3-10,12H2,1-2H3;2*2-4,9H,1H3,(H,10,11);2-5,8H,1H3;6*1-4H3/b;8-6+;;;;;;;;;;.
What are the key properties of hexakis(2,2-dimethylpropane);(E)-1-(4-hydroxy-3-methoxyphenyl)-10-methylundec-8-en-3-one;1-(4-hydroxy-3-methoxyphenyl)undecan-3-one;bis(2-hydroxy-6-methylbenzoic acid);3-methyl-5-pentadecylphenol;3-methylphenol?
hexakis(2,2-dimethylpropane);(E)-1-(4-hydroxy-3-methoxyphenyl)-10-methylundec-8-en-3-one;1-(4-hydroxy-3-methoxyphenyl)undecan-3-one;bis(2-hydroxy-6-methylbenzoic acid);3-methyl-5-pentadecylphenol;3-methylphenol has a molecular weight of 1760.74 g/mol, XLogP of 33.48, 37 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for hexakis(2,2-dimethylpropane);(E)-1-(4-hydroxy-3-methoxyphenyl)-10-methylundec-8-en-3-one;1-(4-hydroxy-3-methoxyphenyl)undecan-3-one;bis(2-hydroxy-6-methylbenzoic acid);3-methyl-5-pentadecylphenol;3-methylphenol is sourced from PubChem (CID 161128752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).