(4-pentadecan-4-yloxyphenyl) 4-(1-methoxyethyl)benzoate

C31H46O4 — CID 57155670

IUPAC(4-pentadecan-4-yloxyphenyl) 4-(1-methoxyethyl)benzoate
SMILESCCCCCCCCCCCC(CCC)Oc1ccc(OC(=O)c2ccc(C(C)OC)cc2)cc1
InChIInChI=1S/C31H46O4/c1-5-7-8-9-10-11-12-13-14-16-28(15-6-2)34-29-21-23-30(24-22-29)35-31(32)27-19-17-26(18-20-27)25(3)33-4/h17-25,28H,5-16H2,1-4H3
InChIKeyPBDANRAWICUXTG-UHFFFAOYSA-N
MW482.71 g/mol
LogP9.08
Rot. Bonds18

About (4-pentadecan-4-yloxyphenyl) 4-(1-methoxyethyl)benzoate

(4-pentadecan-4-yloxyphenyl) 4-(1-methoxyethyl)benzoate (PubChem CID 57155670) has the molecular formula C31H46O4 and a molecular weight of 482.71 g/mol. Its IUPAC name is (4-pentadecan-4-yloxyphenyl) 4-(1-methoxyethyl)benzoate.

Molecular Properties

Compound Name(4-pentadecan-4-yloxyphenyl) 4-(1-methoxyethyl)benzoate
PubChem CID57155670
Molecular FormulaC31H46O4
Molecular Weight482.71 g/mol
Exact Mass482.34
IUPAC Name(4-pentadecan-4-yloxyphenyl) 4-(1-methoxyethyl)benzoate
SMILESCCCCCCCCCCCC(CCC)Oc1ccc(OC(=O)c2ccc(C(C)OC)cc2)cc1
InChIInChI=1S/C31H46O4/c1-5-7-8-9-10-11-12-13-14-16-28(15-6-2)34-29-21-23-30(24-22-29)35-31(32)27-19-17-26(18-20-27)25(3)33-4/h17-25,28H,5-16H2,1-4H3
InChIKeyPBDANRAWICUXTG-UHFFFAOYSA-N
XLogP9.08
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.71
LogP ≤ 59.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-dodecan-4-yloxyphenyl) 4-(1-icosoxyethyl)benzoate
CID 57073973
(4-dodecan-4-yloxyphenyl) 4-[4-(1-hexoxyethyl)phenyl]benzoate
CID 57320669
(4-octan-4-yloxyphenyl) 4-[4-(1-nonoxyethyl)phenyl]benzoate
CID 57250896
(4-pentan-2-yloxyphenyl) 4-(1-dodecoxyethyl)benzoate
CID 57204194
(4-hexan-3-yloxyphenyl) 4-octoxybenzoate
CID 57004302
(4-octan-4-ylphenyl) 4-(1-heptoxyethyl)benzoate
CID 57086678
(4-dodecan-4-ylphenyl) 4-[4-(1-icosoxyethyl)phenyl]benzoate
CID 67923120
(2-dodecan-4-yloxyphenyl) 4-(1-dodecoxyethyl)benzoate
CID 54548892
(4-octan-4-ylphenyl) 4-[4-(1-hexadecoxyethyl)phenyl]benzoate
CID 57025059
4-[(5S)-dodecan-5-yl]oxybenzoic acid
CID 129396336
(4-pentylphenyl) 4-octan-2-ylbenzoate
CID 158623539
3-(4-decan-4-yloxybenzoyl)oxy-4-phenylbenzoic acid
CID 22288037

Frequently Asked Questions

What is the IUPAC name of (4-pentadecan-4-yloxyphenyl) 4-(1-methoxyethyl)benzoate?
The IUPAC name of (4-pentadecan-4-yloxyphenyl) 4-(1-methoxyethyl)benzoate (CID 57155670) is (4-pentadecan-4-yloxyphenyl) 4-(1-methoxyethyl)benzoate.
What is the SMILES notation for (4-pentadecan-4-yloxyphenyl) 4-(1-methoxyethyl)benzoate?
The canonical SMILES for (4-pentadecan-4-yloxyphenyl) 4-(1-methoxyethyl)benzoate is CCCCCCCCCCCC(CCC)Oc1ccc(OC(=O)c2ccc(C(C)OC)cc2)cc1.
What is the InChIKey of (4-pentadecan-4-yloxyphenyl) 4-(1-methoxyethyl)benzoate?
The InChIKey is PBDANRAWICUXTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46O4/c1-5-7-8-9-10-11-12-13-14-16-28(15-6-2)34-29-21-23-30(24-22-29)35-31(32)27-19-17-26(18-20-27)25(3)33-4/h17-25,28H,5-16H2,1-4H3.
What are the key properties of (4-pentadecan-4-yloxyphenyl) 4-(1-methoxyethyl)benzoate?
(4-pentadecan-4-yloxyphenyl) 4-(1-methoxyethyl)benzoate has a molecular weight of 482.71 g/mol, XLogP of 9.08, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pentadecan-4-yloxyphenyl) 4-(1-methoxyethyl)benzoate is sourced from PubChem (CID 57155670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).