(4-hexadecylphenyl) dodecanoate

C34H60O2 — CID 70230954

IUPAC(4-hexadecylphenyl) dodecanoate
SMILESCCCCCCCCCCCCCCCCc1ccc(OC(=O)CCCCCCCCCCC)cc1
InChIInChI=1S/C34H60O2/c1-3-5-7-9-11-13-14-15-16-17-19-20-22-24-26-32-28-30-33(31-29-32)36-34(35)27-25-23-21-18-12-10-8-6-4-2/h28-31H,3-27H2,1-2H3
InChIKeyYDCXOLRXKZKUOZ-UHFFFAOYSA-N
MW500.85 g/mol
LogP11.54
Rot. Bonds26

About (4-hexadecylphenyl) dodecanoate

(4-hexadecylphenyl) dodecanoate (PubChem CID 70230954) has the molecular formula C34H60O2 and a molecular weight of 500.85 g/mol. Its IUPAC name is (4-hexadecylphenyl) dodecanoate.

Molecular Properties

Compound Name(4-hexadecylphenyl) dodecanoate
PubChem CID70230954
Molecular FormulaC34H60O2
Molecular Weight500.85 g/mol
Exact Mass500.46
IUPAC Name(4-hexadecylphenyl) dodecanoate
SMILESCCCCCCCCCCCCCCCCc1ccc(OC(=O)CCCCCCCCCCC)cc1
InChIInChI=1S/C34H60O2/c1-3-5-7-9-11-13-14-15-16-17-19-20-22-24-26-32-28-30-33(31-29-32)36-34(35)27-25-23-21-18-12-10-8-6-4-2/h28-31H,3-27H2,1-2H3
InChIKeyYDCXOLRXKZKUOZ-UHFFFAOYSA-N
XLogP11.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.85
LogP ≤ 511.54
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

tris((4-octylphenyl) butanoate);tris(trihydroxy(sulfanylidene)-λ5-phosphane)
CID 173455063
(4-octadecylphenyl) 6-bis[[6-(4-octadecylphenoxy)-6-oxohexyl]sulfanyl]phosphanylsulfanylhexanoate
CID 21446658
[4-(hydroxymethyl)phenyl] undecanoate
CID 167515185
[4-(4-octanoyloxyphenyl)phenyl] octanoate
CID 100963923
[4-(4-heptanoyloxyphenyl)phenyl] heptanoate
CID 100963922
(4-decylphenyl) acetate
CID 57064765
(4-tetradecylphenyl) 2-phosphanyloxyacetate
CID 57046883
[4-(5-heptyl-2-pyridinyl)phenyl] dodecanoate
CID 18954347
[2-(4-dodecylphenyl)pyrimidin-5-yl] decanoate
CID 23055873
[2-(4-undecylphenyl)pyrimidin-5-yl] tridecanoate
CID 23055815
[2-(4-hexylphenyl)pyrimidin-5-yl] dodecanoate
CID 23055799
[4-[2-(4-octylphenyl)-1,3-thiazol-5-yl]phenyl] nonanoate
CID 23354791

Frequently Asked Questions

What is the IUPAC name of (4-hexadecylphenyl) dodecanoate?
The IUPAC name of (4-hexadecylphenyl) dodecanoate (CID 70230954) is (4-hexadecylphenyl) dodecanoate.
What is the SMILES notation for (4-hexadecylphenyl) dodecanoate?
The canonical SMILES for (4-hexadecylphenyl) dodecanoate is CCCCCCCCCCCCCCCCc1ccc(OC(=O)CCCCCCCCCCC)cc1.
What is the InChIKey of (4-hexadecylphenyl) dodecanoate?
The InChIKey is YDCXOLRXKZKUOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H60O2/c1-3-5-7-9-11-13-14-15-16-17-19-20-22-24-26-32-28-30-33(31-29-32)36-34(35)27-25-23-21-18-12-10-8-6-4-2/h28-31H,3-27H2,1-2H3.
What are the key properties of (4-hexadecylphenyl) dodecanoate?
(4-hexadecylphenyl) dodecanoate has a molecular weight of 500.85 g/mol, XLogP of 11.54, 26 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hexadecylphenyl) dodecanoate is sourced from PubChem (CID 70230954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).