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

C38H50O5 — CID 67913780

IUPAC4-decanoyloxybenzoic acid;2-methyl-1-(4-phenylphenyl)octan-1-one
SMILESCCCCCCC(C)C(=O)c1ccc(-c2ccccc2)cc1.CCCCCCCCCC(=O)Oc1ccc(C(=O)O)cc1
InChIInChI=1S/C21H26O.C17H24O4/c1-3-4-5-7-10-17(2)21(22)20-15-13-19(14-16-20)18-11-8-6-9-12-18;1-2-3-4-5-6-7-8-9-16(18)21-15-12-10-14(11-13-15)17(19)20/h6,8-9,11-17H,3-5,7,10H2,1-2H3;10-13H,2-9H2,1H3,(H,19,20)
InChIKeyMFIZJPDXDLFDNG-UHFFFAOYSA-N
MW586.81 g/mol
LogP10.57
Rot. Bonds18

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

4-decanoyloxybenzoic acid;2-methyl-1-(4-phenylphenyl)octan-1-one (PubChem CID 67913780) has the molecular formula C38H50O5 and a molecular weight of 586.81 g/mol. Its IUPAC name is 4-decanoyloxybenzoic acid;2-methyl-1-(4-phenylphenyl)octan-1-one.

Molecular Properties

Compound Name4-decanoyloxybenzoic acid;2-methyl-1-(4-phenylphenyl)octan-1-one
PubChem CID67913780
Molecular FormulaC38H50O5
Molecular Weight586.81 g/mol
Exact Mass586.37
IUPAC Name4-decanoyloxybenzoic acid;2-methyl-1-(4-phenylphenyl)octan-1-one
SMILESCCCCCCC(C)C(=O)c1ccc(-c2ccccc2)cc1.CCCCCCCCCC(=O)Oc1ccc(C(=O)O)cc1
InChIInChI=1S/C21H26O.C17H24O4/c1-3-4-5-7-10-17(2)21(22)20-15-13-19(14-16-20)18-11-8-6-9-12-18;1-2-3-4-5-6-7-8-9-16(18)21-15-12-10-14(11-13-15)17(19)20/h6,8-9,11-17H,3-5,7,10H2,1-2H3;10-13H,2-9H2,1H3,(H,19,20)
InChIKeyMFIZJPDXDLFDNG-UHFFFAOYSA-N
XLogP10.57
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.81
LogP ≤ 510.57
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

2-methyl-1-(4-phenylphenyl)octan-1-one;4-nonanoyloxybenzoic acid
CID 67913779
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 4-decanoyloxybenzoic acid;2-methyl-1-(4-phenylphenyl)octan-1-one?
The IUPAC name of 4-decanoyloxybenzoic acid;2-methyl-1-(4-phenylphenyl)octan-1-one (CID 67913780) is 4-decanoyloxybenzoic acid;2-methyl-1-(4-phenylphenyl)octan-1-one.
What is the SMILES notation for 4-decanoyloxybenzoic acid;2-methyl-1-(4-phenylphenyl)octan-1-one?
The canonical SMILES for 4-decanoyloxybenzoic acid;2-methyl-1-(4-phenylphenyl)octan-1-one is CCCCCCC(C)C(=O)c1ccc(-c2ccccc2)cc1.CCCCCCCCCC(=O)Oc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-decanoyloxybenzoic acid;2-methyl-1-(4-phenylphenyl)octan-1-one?
The InChIKey is MFIZJPDXDLFDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O.C17H24O4/c1-3-4-5-7-10-17(2)21(22)20-15-13-19(14-16-20)18-11-8-6-9-12-18;1-2-3-4-5-6-7-8-9-16(18)21-15-12-10-14(11-13-15)17(19)20/h6,8-9,11-17H,3-5,7,10H2,1-2H3;10-13H,2-9H2,1H3,(H,19,20).
What are the key properties of 4-decanoyloxybenzoic acid;2-methyl-1-(4-phenylphenyl)octan-1-one?
4-decanoyloxybenzoic acid;2-methyl-1-(4-phenylphenyl)octan-1-one has a molecular weight of 586.81 g/mol, XLogP of 10.57, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-decanoyloxybenzoic acid;2-methyl-1-(4-phenylphenyl)octan-1-one is sourced from PubChem (CID 67913780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).