(4-phenylphenyl) 2-methyloctanoate

C21H26O2 — CID 20667906

IUPAC(4-phenylphenyl) 2-methyloctanoate
SMILESCCCCCCC(C)C(=O)Oc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H26O2/c1-3-4-5-7-10-17(2)21(22)23-20-15-13-19(14-16-20)18-11-8-6-9-12-18/h6,8-9,11-17H,3-5,7,10H2,1-2H3
InChIKeyJLKFAVBLTKUOAR-UHFFFAOYSA-N
MW310.44 g/mol
LogP5.87
Rot. Bonds8

About (4-phenylphenyl) 2-methyloctanoate

(4-phenylphenyl) 2-methyloctanoate (PubChem CID 20667906) has the molecular formula C21H26O2 and a molecular weight of 310.44 g/mol. Its IUPAC name is (4-phenylphenyl) 2-methyloctanoate.

Molecular Properties

Compound Name(4-phenylphenyl) 2-methyloctanoate
PubChem CID20667906
Molecular FormulaC21H26O2
Molecular Weight310.44 g/mol
Exact Mass310.19
IUPAC Name(4-phenylphenyl) 2-methyloctanoate
SMILESCCCCCCC(C)C(=O)Oc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H26O2/c1-3-4-5-7-10-17(2)21(22)23-20-15-13-19(14-16-20)18-11-8-6-9-12-18/h6,8-9,11-17H,3-5,7,10H2,1-2H3
InChIKeyJLKFAVBLTKUOAR-UHFFFAOYSA-N
XLogP5.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.44
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-phenylphenyl) 2-hexyldecanoate
CID 135345498
4-(2-methyldecanoyloxy)benzoic acid
CID 19889091
(4-carbamoylphenyl) 2-methyloctanoate
CID 175295976
(4-phenylphenyl) (2S)-2-methylbutanoate
CID 18638110
(4-methoxyphenyl) 2-methylhexanoate
CID 174280566
[4-[2-(4-hexoxyphenyl)pyrimidin-5-yl]phenyl] 2-methylhexanoate
CID 15745208
4-decanoyloxybenzoic acid;2-methyl-1-(4-phenylphenyl)octan-1-one
CID 67913780
2-methyl-1-(4-phenylphenyl)octan-1-one;4-nonanoyloxybenzoic acid
CID 67913779
1,1'-biphenyl;2-methyloctanoate
CID 22157313
phenyl 2-ethyloctanoate
CID 54211656
(2-pentanoyloxyphenyl) 2-methylnonanoate
CID 90024209
ethyl 2-(4-phenylphenoxy)heptanoate
CID 154127822

Frequently Asked Questions

What is the IUPAC name of (4-phenylphenyl) 2-methyloctanoate?
The IUPAC name of (4-phenylphenyl) 2-methyloctanoate (CID 20667906) is (4-phenylphenyl) 2-methyloctanoate.
What is the SMILES notation for (4-phenylphenyl) 2-methyloctanoate?
The canonical SMILES for (4-phenylphenyl) 2-methyloctanoate is CCCCCCC(C)C(=O)Oc1ccc(-c2ccccc2)cc1.
What is the InChIKey of (4-phenylphenyl) 2-methyloctanoate?
The InChIKey is JLKFAVBLTKUOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O2/c1-3-4-5-7-10-17(2)21(22)23-20-15-13-19(14-16-20)18-11-8-6-9-12-18/h6,8-9,11-17H,3-5,7,10H2,1-2H3.
What are the key properties of (4-phenylphenyl) 2-methyloctanoate?
(4-phenylphenyl) 2-methyloctanoate has a molecular weight of 310.44 g/mol, XLogP of 5.87, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylphenyl) 2-methyloctanoate is sourced from PubChem (CID 20667906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).