2-methyl-1-(4-phenylphenyl)octan-1-one;4-nonanoyloxybenzoic acid

C37H48O5 — CID 67913779

IUPAC2-methyl-1-(4-phenylphenyl)octan-1-one;4-nonanoyloxybenzoic acid
SMILESCCCCCCC(C)C(=O)c1ccc(-c2ccccc2)cc1.CCCCCCCCC(=O)Oc1ccc(C(=O)O)cc1
InChIInChI=1S/C21H26O.C16H22O4/c1-3-4-5-7-10-17(2)21(22)20-15-13-19(14-16-20)18-11-8-6-9-12-18;1-2-3-4-5-6-7-8-15(17)20-14-11-9-13(10-12-14)16(18)19/h6,8-9,11-17H,3-5,7,10H2,1-2H3;9-12H,2-8H2,1H3,(H,18,19)
InChIKeyRYULFAQDAGIIQN-UHFFFAOYSA-N
MW572.79 g/mol
LogP10.18
Rot. Bonds17

About 2-methyl-1-(4-phenylphenyl)octan-1-one;4-nonanoyloxybenzoic acid

2-methyl-1-(4-phenylphenyl)octan-1-one;4-nonanoyloxybenzoic acid (PubChem CID 67913779) has the molecular formula C37H48O5 and a molecular weight of 572.79 g/mol. Its IUPAC name is 2-methyl-1-(4-phenylphenyl)octan-1-one;4-nonanoyloxybenzoic acid.

Molecular Properties

Compound Name2-methyl-1-(4-phenylphenyl)octan-1-one;4-nonanoyloxybenzoic acid
PubChem CID67913779
Molecular FormulaC37H48O5
Molecular Weight572.79 g/mol
Exact Mass572.35
IUPAC Name2-methyl-1-(4-phenylphenyl)octan-1-one;4-nonanoyloxybenzoic acid
SMILESCCCCCCC(C)C(=O)c1ccc(-c2ccccc2)cc1.CCCCCCCCC(=O)Oc1ccc(C(=O)O)cc1
InChIInChI=1S/C21H26O.C16H22O4/c1-3-4-5-7-10-17(2)21(22)20-15-13-19(14-16-20)18-11-8-6-9-12-18;1-2-3-4-5-6-7-8-15(17)20-14-11-9-13(10-12-14)16(18)19/h6,8-9,11-17H,3-5,7,10H2,1-2H3;9-12H,2-8H2,1H3,(H,18,19)
InChIKeyRYULFAQDAGIIQN-UHFFFAOYSA-N
XLogP10.18
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.79
LogP ≤ 510.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-decanoyloxybenzoic acid;2-methyl-1-(4-phenylphenyl)octan-1-one
CID 67913780
sodium;4-decanoyloxybenzoic acid;hydride
CID 173068034
4-hexanoyloxybenzoic acid;hydrochloride
CID 70518034
[4-(4-octanoyloxyphenyl)phenyl] octanoate
CID 100963923
[4-(4-heptanoyloxyphenyl)phenyl] heptanoate
CID 100963922
octan-2-yl 4-(4-undecanoyloxyphenyl)benzoate
CID 54277193
octan-2-yl 4-(4-octanoyloxyphenyl)benzoate
CID 54442503
octan-2-yl 4-(4-decanoyloxyphenyl)benzoate
CID 54556233
(4-phenylphenyl) 2-methyloctanoate
CID 20667906
4-(2-methyldecanoyloxy)benzoic acid
CID 19889091
4-pentanoyloxybenzoic acid
CID 22756882
1-O-heptyl 10-O-(4-phenylphenyl) decanedioate
CID 91725709

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(4-phenylphenyl)octan-1-one;4-nonanoyloxybenzoic acid?
The IUPAC name of 2-methyl-1-(4-phenylphenyl)octan-1-one;4-nonanoyloxybenzoic acid (CID 67913779) is 2-methyl-1-(4-phenylphenyl)octan-1-one;4-nonanoyloxybenzoic acid.
What is the SMILES notation for 2-methyl-1-(4-phenylphenyl)octan-1-one;4-nonanoyloxybenzoic acid?
The canonical SMILES for 2-methyl-1-(4-phenylphenyl)octan-1-one;4-nonanoyloxybenzoic acid is CCCCCCC(C)C(=O)c1ccc(-c2ccccc2)cc1.CCCCCCCCC(=O)Oc1ccc(C(=O)O)cc1.
What is the InChIKey of 2-methyl-1-(4-phenylphenyl)octan-1-one;4-nonanoyloxybenzoic acid?
The InChIKey is RYULFAQDAGIIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O.C16H22O4/c1-3-4-5-7-10-17(2)21(22)20-15-13-19(14-16-20)18-11-8-6-9-12-18;1-2-3-4-5-6-7-8-15(17)20-14-11-9-13(10-12-14)16(18)19/h6,8-9,11-17H,3-5,7,10H2,1-2H3;9-12H,2-8H2,1H3,(H,18,19).
What are the key properties of 2-methyl-1-(4-phenylphenyl)octan-1-one;4-nonanoyloxybenzoic acid?
2-methyl-1-(4-phenylphenyl)octan-1-one;4-nonanoyloxybenzoic acid has a molecular weight of 572.79 g/mol, XLogP of 10.18, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(4-phenylphenyl)octan-1-one;4-nonanoyloxybenzoic acid is sourced from PubChem (CID 67913779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).