[4-(3-methylpentyl)phenyl] 4-[(2R)-octan-2-yl]oxybenzoate

C27H38O3 — CID 67858796

IUPAC[4-(3-methylpentyl)phenyl] 4-[(2R)-octan-2-yl]oxybenzoate
SMILESCCCCCC[C@@H](C)Oc1ccc(C(=O)Oc2ccc(CCC(C)CC)cc2)cc1
InChIInChI=1S/C27H38O3/c1-5-7-8-9-10-22(4)29-25-19-15-24(16-20-25)27(28)30-26-17-13-23(14-18-26)12-11-21(3)6-2/h13-22H,5-12H2,1-4H3/t21?,22-/m1/s1
InChIKeyPGZMWJLIXNOZDU-FOIFJWKZSA-N
MW410.60 g/mol
LogP7.62
Rot. Bonds13

About [4-(3-methylpentyl)phenyl] 4-[(2R)-octan-2-yl]oxybenzoate

[4-(3-methylpentyl)phenyl] 4-[(2R)-octan-2-yl]oxybenzoate (PubChem CID 67858796) has the molecular formula C27H38O3 and a molecular weight of 410.60 g/mol. Its IUPAC name is [4-(3-methylpentyl)phenyl] 4-[(2R)-octan-2-yl]oxybenzoate.

Molecular Properties

Compound Name[4-(3-methylpentyl)phenyl] 4-[(2R)-octan-2-yl]oxybenzoate
PubChem CID67858796
Molecular FormulaC27H38O3
Molecular Weight410.60 g/mol
Exact Mass410.28
IUPAC Name[4-(3-methylpentyl)phenyl] 4-[(2R)-octan-2-yl]oxybenzoate
SMILESCCCCCC[C@@H](C)Oc1ccc(C(=O)Oc2ccc(CCC(C)CC)cc2)cc1
InChIInChI=1S/C27H38O3/c1-5-7-8-9-10-22(4)29-25-19-15-24(16-20-25)27(28)30-26-17-13-23(14-18-26)12-11-21(3)6-2/h13-22H,5-12H2,1-4H3/t21?,22-/m1/s1
InChIKeyPGZMWJLIXNOZDU-FOIFJWKZSA-N
XLogP7.62
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.60
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[4-[(2S)-octan-2-yl]oxyphenyl]phenyl] 4-heptylbenzoate
CID 102071960
[4-(4-octylphenyl)phenyl] 4-[(2S)-octan-2-yl]oxybenzoate
CID 102137820
[4-(7-methylnonyl)phenyl] 4-[(2R)-pentan-2-yl]oxybenzoate
CID 67859301
[4-[4-(4-methylhexoxy)phenyl]phenyl] 4-[(2R)-octan-2-yl]oxybenzoate
CID 67858794
[4-(2-propoxyethyl)phenyl] 4-[4-[(2S)-octan-2-yl]oxyphenyl]benzoate
CID 67925803
[4-[4-(4-decylphenyl)-2-methylphenyl]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate
CID 102152801
[4-[(6S)-6-methyloctoxy]phenyl] 4-[(2R)-pentan-2-yl]oxybenzoate
CID 54465545
(4-decoxyphenyl) 4-[(2S)-hexan-2-yl]oxybenzoate
CID 40737002
(4-octylphenyl) 7-octan-2-yloxy-9H-fluorene-2-carboxylate
CID 54040841
(4-pentoxyphenyl) 4-[4-[(2S)-octan-2-yl]oxyphenyl]benzoate
CID 14669785
[4-[4-(2-methylbutoxycarbonyl)phenyl]phenyl] 4-heptadecylbenzoate
CID 54088014
[4-(4-octoxyphenyl)phenyl] 4-octan-2-yloxybenzoate
CID 14669812

Frequently Asked Questions

What is the IUPAC name of [4-(3-methylpentyl)phenyl] 4-[(2R)-octan-2-yl]oxybenzoate?
The IUPAC name of [4-(3-methylpentyl)phenyl] 4-[(2R)-octan-2-yl]oxybenzoate (CID 67858796) is [4-(3-methylpentyl)phenyl] 4-[(2R)-octan-2-yl]oxybenzoate.
What is the SMILES notation for [4-(3-methylpentyl)phenyl] 4-[(2R)-octan-2-yl]oxybenzoate?
The canonical SMILES for [4-(3-methylpentyl)phenyl] 4-[(2R)-octan-2-yl]oxybenzoate is CCCCCC[C@@H](C)Oc1ccc(C(=O)Oc2ccc(CCC(C)CC)cc2)cc1.
What is the InChIKey of [4-(3-methylpentyl)phenyl] 4-[(2R)-octan-2-yl]oxybenzoate?
The InChIKey is PGZMWJLIXNOZDU-FOIFJWKZSA-N. The full InChI is InChI=1S/C27H38O3/c1-5-7-8-9-10-22(4)29-25-19-15-24(16-20-25)27(28)30-26-17-13-23(14-18-26)12-11-21(3)6-2/h13-22H,5-12H2,1-4H3/t21?,22-/m1/s1.
What are the key properties of [4-(3-methylpentyl)phenyl] 4-[(2R)-octan-2-yl]oxybenzoate?
[4-(3-methylpentyl)phenyl] 4-[(2R)-octan-2-yl]oxybenzoate has a molecular weight of 410.60 g/mol, XLogP of 7.62, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-methylpentyl)phenyl] 4-[(2R)-octan-2-yl]oxybenzoate is sourced from PubChem (CID 67858796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).