(4-decoxyphenyl) 4-[(2S)-hexan-2-yl]oxybenzoate

C29H42O4 — CID 40737002

IUPAC(4-decoxyphenyl) 4-[(2S)-hexan-2-yl]oxybenzoate
SMILESCCCCCCCCCCOc1ccc(OC(=O)c2ccc(O[C@@H](C)CCCC)cc2)cc1
InChIInChI=1S/C29H42O4/c1-4-6-8-9-10-11-12-13-23-31-26-19-21-28(22-20-26)33-29(30)25-15-17-27(18-16-25)32-24(3)14-7-5-2/h15-22,24H,4-14,23H2,1-3H3/t24-/m0/s1
InChIKeySWQLMODHYGEXNO-DEOSSOPVSA-N
MW454.65 g/mol
LogP8.38
Rot. Bonds17

About (4-decoxyphenyl) 4-[(2S)-hexan-2-yl]oxybenzoate

(4-decoxyphenyl) 4-[(2S)-hexan-2-yl]oxybenzoate (PubChem CID 40737002) has the molecular formula C29H42O4 and a molecular weight of 454.65 g/mol. Its IUPAC name is (4-decoxyphenyl) 4-[(2S)-hexan-2-yl]oxybenzoate.

Molecular Properties

Compound Name(4-decoxyphenyl) 4-[(2S)-hexan-2-yl]oxybenzoate
PubChem CID40737002
Molecular FormulaC29H42O4
Molecular Weight454.65 g/mol
Exact Mass454.31
IUPAC Name(4-decoxyphenyl) 4-[(2S)-hexan-2-yl]oxybenzoate
SMILESCCCCCCCCCCOc1ccc(OC(=O)c2ccc(O[C@@H](C)CCCC)cc2)cc1
InChIInChI=1S/C29H42O4/c1-4-6-8-9-10-11-12-13-23-31-26-19-21-28(22-20-26)33-29(30)25-15-17-27(18-16-25)32-24(3)14-7-5-2/h15-22,24H,4-14,23H2,1-3H3/t24-/m0/s1
InChIKeySWQLMODHYGEXNO-DEOSSOPVSA-N
XLogP8.38
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.65
LogP ≤ 58.38
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-pentoxyphenyl) 4-[4-[(2S)-octan-2-yl]oxyphenyl]benzoate
CID 14669785
[4-(4-octoxyphenyl)phenyl] 4-octan-2-yloxybenzoate
CID 14669812
[4-[(Z)-undec-5-enoxy]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate
CID 67948233
(4-octan-2-yloxyphenyl) 4-[4-(2-hydroxyethoxy)phenyl]benzoate
CID 70438933
[4-[(2S)-octan-2-yl]oxyphenyl] 4-undec-10-enoxybenzoate
CID 54149036
[4-[(Z)-oct-5-enoxy]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate
CID 67948613
[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-undecoxybenzoate
CID 100920136
[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 100920133
[4-[(2R)-octan-2-yl]oxyphenyl] 4-[4-(11-chloro-11-oxoundecoxy)phenyl]benzoate
CID 100914032
[4-[4-(4-methylhexoxy)phenyl]phenyl] 4-[(2R)-octan-2-yl]oxybenzoate
CID 67858794
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288

Frequently Asked Questions

What is the IUPAC name of (4-decoxyphenyl) 4-[(2S)-hexan-2-yl]oxybenzoate?
The IUPAC name of (4-decoxyphenyl) 4-[(2S)-hexan-2-yl]oxybenzoate (CID 40737002) is (4-decoxyphenyl) 4-[(2S)-hexan-2-yl]oxybenzoate.
What is the SMILES notation for (4-decoxyphenyl) 4-[(2S)-hexan-2-yl]oxybenzoate?
The canonical SMILES for (4-decoxyphenyl) 4-[(2S)-hexan-2-yl]oxybenzoate is CCCCCCCCCCOc1ccc(OC(=O)c2ccc(O[C@@H](C)CCCC)cc2)cc1.
What is the InChIKey of (4-decoxyphenyl) 4-[(2S)-hexan-2-yl]oxybenzoate?
The InChIKey is SWQLMODHYGEXNO-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H42O4/c1-4-6-8-9-10-11-12-13-23-31-26-19-21-28(22-20-26)33-29(30)25-15-17-27(18-16-25)32-24(3)14-7-5-2/h15-22,24H,4-14,23H2,1-3H3/t24-/m0/s1.
What are the key properties of (4-decoxyphenyl) 4-[(2S)-hexan-2-yl]oxybenzoate?
(4-decoxyphenyl) 4-[(2S)-hexan-2-yl]oxybenzoate has a molecular weight of 454.65 g/mol, XLogP of 8.38, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-decoxyphenyl) 4-[(2S)-hexan-2-yl]oxybenzoate is sourced from PubChem (CID 40737002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).