(4-hexan-3-yloxyphenyl) 4-octoxybenzoate

C27H38O4 — CID 57004302

IUPAC(4-hexan-3-yloxyphenyl) 4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(CC)CCC)cc2)cc1
InChIInChI=1S/C27H38O4/c1-4-7-8-9-10-11-21-29-24-15-13-22(14-16-24)27(28)31-26-19-17-25(18-20-26)30-23(6-3)12-5-2/h13-20,23H,4-12,21H2,1-3H3
InChIKeyAHTBJMDJMGXXQL-UHFFFAOYSA-N
MW426.60 g/mol
LogP7.60
Rot. Bonds15

About (4-hexan-3-yloxyphenyl) 4-octoxybenzoate

(4-hexan-3-yloxyphenyl) 4-octoxybenzoate (PubChem CID 57004302) has the molecular formula C27H38O4 and a molecular weight of 426.60 g/mol. Its IUPAC name is (4-hexan-3-yloxyphenyl) 4-octoxybenzoate.

Molecular Properties

Compound Name(4-hexan-3-yloxyphenyl) 4-octoxybenzoate
PubChem CID57004302
Molecular FormulaC27H38O4
Molecular Weight426.60 g/mol
Exact Mass426.28
IUPAC Name(4-hexan-3-yloxyphenyl) 4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(CC)CCC)cc2)cc1
InChIInChI=1S/C27H38O4/c1-4-7-8-9-10-11-21-29-24-15-13-22(14-16-24)27(28)31-26-19-17-25(18-20-26)30-23(6-3)12-5-2/h13-20,23H,4-12,21H2,1-3H3
InChIKeyAHTBJMDJMGXXQL-UHFFFAOYSA-N
XLogP7.60
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.60
LogP ≤ 57.60
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-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
(4-decoxyphenyl) 4-[(2S)-hexan-2-yl]oxybenzoate
CID 40737002
[4-(4-propoxyphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 101111531
[4-[4-(1-heptan-4-yloxy-1-oxopropan-2-yl)oxyphenyl]phenyl] 4-decoxybenzoate
CID 102214569
[4-(3-pentoxybutoxy)phenyl] 4-hexoxybenzoate
CID 19880053
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307

Frequently Asked Questions

What is the IUPAC name of (4-hexan-3-yloxyphenyl) 4-octoxybenzoate?
The IUPAC name of (4-hexan-3-yloxyphenyl) 4-octoxybenzoate (CID 57004302) is (4-hexan-3-yloxyphenyl) 4-octoxybenzoate.
What is the SMILES notation for (4-hexan-3-yloxyphenyl) 4-octoxybenzoate?
The canonical SMILES for (4-hexan-3-yloxyphenyl) 4-octoxybenzoate is CCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(CC)CCC)cc2)cc1.
What is the InChIKey of (4-hexan-3-yloxyphenyl) 4-octoxybenzoate?
The InChIKey is AHTBJMDJMGXXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38O4/c1-4-7-8-9-10-11-21-29-24-15-13-22(14-16-24)27(28)31-26-19-17-25(18-20-26)30-23(6-3)12-5-2/h13-20,23H,4-12,21H2,1-3H3.
What are the key properties of (4-hexan-3-yloxyphenyl) 4-octoxybenzoate?
(4-hexan-3-yloxyphenyl) 4-octoxybenzoate has a molecular weight of 426.60 g/mol, XLogP of 7.60, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hexan-3-yloxyphenyl) 4-octoxybenzoate is sourced from PubChem (CID 57004302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).