decyl 2-[4-(4-propylphenyl)phenyl]acetate

C27H38O2 — CID 121329523

IUPACdecyl 2-[4-(4-propylphenyl)phenyl]acetate
SMILESCCCCCCCCCCOC(=O)Cc1ccc(-c2ccc(CCC)cc2)cc1
InChIInChI=1S/C27H38O2/c1-3-5-6-7-8-9-10-11-21-29-27(28)22-24-15-19-26(20-16-24)25-17-13-23(12-4-2)14-18-25/h13-20H,3-12,21-22H2,1-2H3
InChIKeyUXERHWLQCUHSKH-UHFFFAOYSA-N
MW394.60 g/mol
LogP7.53
Rot. Bonds14

About decyl 2-[4-(4-propylphenyl)phenyl]acetate

decyl 2-[4-(4-propylphenyl)phenyl]acetate (PubChem CID 121329523) has the molecular formula C27H38O2 and a molecular weight of 394.60 g/mol. Its IUPAC name is decyl 2-[4-(4-propylphenyl)phenyl]acetate.

Molecular Properties

Compound Namedecyl 2-[4-(4-propylphenyl)phenyl]acetate
PubChem CID121329523
Molecular FormulaC27H38O2
Molecular Weight394.60 g/mol
Exact Mass394.29
IUPAC Namedecyl 2-[4-(4-propylphenyl)phenyl]acetate
SMILESCCCCCCCCCCOC(=O)Cc1ccc(-c2ccc(CCC)cc2)cc1
InChIInChI=1S/C27H38O2/c1-3-5-6-7-8-9-10-11-21-29-27(28)22-24-15-19-26(20-16-24)25-17-13-23(12-4-2)14-18-25/h13-20H,3-12,21-22H2,1-2H3
InChIKeyUXERHWLQCUHSKH-UHFFFAOYSA-N
XLogP7.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.60
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

dodecyl 2-[4-(2-dodecoxy-2-oxoethyl)phenyl]acetate
CID 160686951
decyl 2-(4-phenylphenyl)acetate
CID 121280824
decyl 2-[4-(4-methoxyphenyl)phenyl]acetate
CID 121329524
propyl 2-(4-butylphenyl)acetate
CID 112724824
octyl 2-phenylacetate;oxophosphanium
CID 160645862
decyl 2-[4-(2-chlorophenyl)phenyl]acetate
CID 121325059
ethyl 2-(4-hexoxyphenyl)acetate
CID 19797927
hexyl 4-(4-heptylphenyl)benzoate
CID 70501068
pentyl 4-(4-butylphenyl)benzoate
CID 70501993
6-[4-(4-methylphenyl)phenyl]hexyl propanoate
CID 101128316
hexadecyl 2-(3,5-dihydroxyphenyl)acetate
CID 155147414
octadecyl 2-(3,4,5-trihydroxyphenyl)acetate
CID 155147439

Frequently Asked Questions

What is the IUPAC name of decyl 2-[4-(4-propylphenyl)phenyl]acetate?
The IUPAC name of decyl 2-[4-(4-propylphenyl)phenyl]acetate (CID 121329523) is decyl 2-[4-(4-propylphenyl)phenyl]acetate.
What is the SMILES notation for decyl 2-[4-(4-propylphenyl)phenyl]acetate?
The canonical SMILES for decyl 2-[4-(4-propylphenyl)phenyl]acetate is CCCCCCCCCCOC(=O)Cc1ccc(-c2ccc(CCC)cc2)cc1.
What is the InChIKey of decyl 2-[4-(4-propylphenyl)phenyl]acetate?
The InChIKey is UXERHWLQCUHSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38O2/c1-3-5-6-7-8-9-10-11-21-29-27(28)22-24-15-19-26(20-16-24)25-17-13-23(12-4-2)14-18-25/h13-20H,3-12,21-22H2,1-2H3.
What are the key properties of decyl 2-[4-(4-propylphenyl)phenyl]acetate?
decyl 2-[4-(4-propylphenyl)phenyl]acetate has a molecular weight of 394.60 g/mol, XLogP of 7.53, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 2-[4-(4-propylphenyl)phenyl]acetate is sourced from PubChem (CID 121329523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).