phenyl 4-hexyldodecanoate

C24H40O2 — CID 130176668

IUPACphenyl 4-hexyldodecanoate
SMILESCCCCCCCCC(CCCCCC)CCC(=O)Oc1ccccc1
InChIInChI=1S/C24H40O2/c1-3-5-7-9-10-13-17-22(16-12-8-6-4-2)20-21-24(25)26-23-18-14-11-15-19-23/h11,14-15,18-19,22H,3-10,12-13,16-17,20-21H2,1-2H3
InChIKeyJJDQELQQLMYMDT-UHFFFAOYSA-N
MW360.58 g/mol
LogP7.71
Rot. Bonds16

About phenyl 4-hexyldodecanoate

phenyl 4-hexyldodecanoate (PubChem CID 130176668) has the molecular formula C24H40O2 and a molecular weight of 360.58 g/mol. Its IUPAC name is phenyl 4-hexyldodecanoate.

Molecular Properties

Compound Namephenyl 4-hexyldodecanoate
PubChem CID130176668
Molecular FormulaC24H40O2
Molecular Weight360.58 g/mol
Exact Mass360.30
IUPAC Namephenyl 4-hexyldodecanoate
SMILESCCCCCCCCC(CCCCCC)CCC(=O)Oc1ccccc1
InChIInChI=1S/C24H40O2/c1-3-5-7-9-10-13-17-22(16-12-8-6-4-2)20-21-24(25)26-23-18-14-11-15-19-23/h11,14-15,18-19,22H,3-10,12-13,16-17,20-21H2,1-2H3
InChIKeyJJDQELQQLMYMDT-UHFFFAOYSA-N
XLogP7.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.58
LogP ≤ 57.71
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

phenyl hexapentacontanoate
CID 139682998
phenyl hexacosanoate
CID 23321598
phenyl tridecanoate
CID 54389784
phenyl dopentacontanoate
CID 139682818
phenyl triacontanoate
CID 54018873
phenyl 3-ethylpentadecanoate
CID 70007424
alumane;phenyl octadecanoate
CID 173442753
mercury;phenyl octadecanoate
CID 158061503
phenyl butanoate;bis(2-sulfanyldecanoic acid)
CID 174299945
phenyl 4-hydroxyoctanoate
CID 174869154
2-(4-propylnonanoyloxy)benzoic acid
CID 142701895
phenyl 3-methylundecanoate
CID 175110466

Frequently Asked Questions

What is the IUPAC name of phenyl 4-hexyldodecanoate?
The IUPAC name of phenyl 4-hexyldodecanoate (CID 130176668) is phenyl 4-hexyldodecanoate.
What is the SMILES notation for phenyl 4-hexyldodecanoate?
The canonical SMILES for phenyl 4-hexyldodecanoate is CCCCCCCCC(CCCCCC)CCC(=O)Oc1ccccc1.
What is the InChIKey of phenyl 4-hexyldodecanoate?
The InChIKey is JJDQELQQLMYMDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O2/c1-3-5-7-9-10-13-17-22(16-12-8-6-4-2)20-21-24(25)26-23-18-14-11-15-19-23/h11,14-15,18-19,22H,3-10,12-13,16-17,20-21H2,1-2H3.
What are the key properties of phenyl 4-hexyldodecanoate?
phenyl 4-hexyldodecanoate has a molecular weight of 360.58 g/mol, XLogP of 7.71, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-hexyldodecanoate is sourced from PubChem (CID 130176668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).