(4-phenylphenyl) 2-hexyldecanoate

C28H40O2 — CID 135345498

IUPAC(4-phenylphenyl) 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)Oc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C28H40O2/c1-3-5-7-9-10-13-19-26(18-12-8-6-4-2)28(29)30-27-22-20-25(21-23-27)24-16-14-11-15-17-24/h11,14-17,20-23,26H,3-10,12-13,18-19H2,1-2H3
InChIKeyAOLMYDPFOPPBGP-UHFFFAOYSA-N
MW408.63 g/mol
LogP8.60
Rot. Bonds15

About (4-phenylphenyl) 2-hexyldecanoate

(4-phenylphenyl) 2-hexyldecanoate (PubChem CID 135345498) has the molecular formula C28H40O2 and a molecular weight of 408.63 g/mol. Its IUPAC name is (4-phenylphenyl) 2-hexyldecanoate.

Molecular Properties

Compound Name(4-phenylphenyl) 2-hexyldecanoate
PubChem CID135345498
Molecular FormulaC28H40O2
Molecular Weight408.63 g/mol
Exact Mass408.30
IUPAC Name(4-phenylphenyl) 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)Oc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C28H40O2/c1-3-5-7-9-10-13-19-26(18-12-8-6-4-2)28(29)30-27-22-20-25(21-23-27)24-16-14-11-15-17-24/h11,14-17,20-23,26H,3-10,12-13,18-19H2,1-2H3
InChIKeyAOLMYDPFOPPBGP-UHFFFAOYSA-N
XLogP8.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.63
LogP ≤ 58.60
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-methyloctanoate
CID 20667906
phenyl 2-ethyloctanoate
CID 54211656
phenyl 2-ethylhexanoate
CID 11106897
(4-hydroxyphenyl) 2-ethyltetradecanoate
CID 57022734
3-(4-sulfanylphenoxy)carbonyloctadecanoic acid
CID 139940833
ethyl 2-(4-phenylphenoxy)heptanoate
CID 154127822
[2-(2-propylheptanoyloxy)phenyl] 2-propylheptanoate
CID 90025511
(4-nitrophenyl) 2-propyloctanoate
CID 151106755
(4-phenylphenyl) (2S)-2-methylbutanoate
CID 18638110
1-O-heptyl 3-O-(4-phenylphenyl) 2,2-diethylpropanedioate
CID 91708492
benzyl 2-decyldodecanoate
CID 129279401
4-(2-methyldecanoyloxy)benzoic acid
CID 19889091

Frequently Asked Questions

What is the IUPAC name of (4-phenylphenyl) 2-hexyldecanoate?
The IUPAC name of (4-phenylphenyl) 2-hexyldecanoate (CID 135345498) is (4-phenylphenyl) 2-hexyldecanoate.
What is the SMILES notation for (4-phenylphenyl) 2-hexyldecanoate?
The canonical SMILES for (4-phenylphenyl) 2-hexyldecanoate is CCCCCCCCC(CCCCCC)C(=O)Oc1ccc(-c2ccccc2)cc1.
What is the InChIKey of (4-phenylphenyl) 2-hexyldecanoate?
The InChIKey is AOLMYDPFOPPBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40O2/c1-3-5-7-9-10-13-19-26(18-12-8-6-4-2)28(29)30-27-22-20-25(21-23-27)24-16-14-11-15-17-24/h11,14-17,20-23,26H,3-10,12-13,18-19H2,1-2H3.
What are the key properties of (4-phenylphenyl) 2-hexyldecanoate?
(4-phenylphenyl) 2-hexyldecanoate has a molecular weight of 408.63 g/mol, XLogP of 8.60, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylphenyl) 2-hexyldecanoate is sourced from PubChem (CID 135345498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).