[4-[(6S)-6-methyloctoxy]phenyl] 4-[(2R)-pentan-2-yl]oxybenzoate

C27H38O4 — CID 54465545

IUPAC[4-[(6S)-6-methyloctoxy]phenyl] 4-[(2R)-pentan-2-yl]oxybenzoate
SMILESCCC[C@@H](C)Oc1ccc(C(=O)Oc2ccc(OCCCCC[C@@H](C)CC)cc2)cc1
InChIInChI=1S/C27H38O4/c1-5-10-22(4)30-25-14-12-23(13-15-25)27(28)31-26-18-16-24(17-19-26)29-20-9-7-8-11-21(3)6-2/h12-19,21-22H,5-11,20H2,1-4H3/t21-,22+/m0/s1
InChIKeyXEOMWFWLIVATDN-FCHUYYIVSA-N
MW426.60 g/mol
LogP7.46
Rot. Bonds14

About [4-[(6S)-6-methyloctoxy]phenyl] 4-[(2R)-pentan-2-yl]oxybenzoate

[4-[(6S)-6-methyloctoxy]phenyl] 4-[(2R)-pentan-2-yl]oxybenzoate (PubChem CID 54465545) has the molecular formula C27H38O4 and a molecular weight of 426.60 g/mol. Its IUPAC name is [4-[(6S)-6-methyloctoxy]phenyl] 4-[(2R)-pentan-2-yl]oxybenzoate.

Molecular Properties

Compound Name[4-[(6S)-6-methyloctoxy]phenyl] 4-[(2R)-pentan-2-yl]oxybenzoate
PubChem CID54465545
Molecular FormulaC27H38O4
Molecular Weight426.60 g/mol
Exact Mass426.28
IUPAC Name[4-[(6S)-6-methyloctoxy]phenyl] 4-[(2R)-pentan-2-yl]oxybenzoate
SMILESCCC[C@@H](C)Oc1ccc(C(=O)Oc2ccc(OCCCCC[C@@H](C)CC)cc2)cc1
InChIInChI=1S/C27H38O4/c1-5-10-22(4)30-25-14-12-23(13-15-25)27(28)31-26-18-16-24(17-19-26)29-20-9-7-8-11-21(3)6-2/h12-19,21-22H,5-11,20H2,1-4H3/t21-,22+/m0/s1
InChIKeyXEOMWFWLIVATDN-FCHUYYIVSA-N
XLogP7.46
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.60
LogP ≤ 57.46
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'}

Analyze [4-[(6S)-6-methyloctoxy]phenyl] 4-[(2R)-pentan-2-yl]oxybenzoate with MolForge

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Related Compounds

[4-[4-(4-methylhexoxy)phenyl]phenyl] 4-[(2R)-octan-2-yl]oxybenzoate
CID 67858794
[4-(7-methylnonyl)phenyl] 4-[(2R)-pentan-2-yl]oxybenzoate
CID 67859301
(4-decoxyphenyl) 4-[(2S)-hexan-2-yl]oxybenzoate
CID 40737002
(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-[(6S)-6-methyloctoxy]benzoate
CID 67948686
(4-non-5-enoxyphenyl) 4-(6-methyloctoxy)benzoate
CID 67948173
[4-(fluoromethoxycarbonyl)phenyl] 4-(9-methylundecoxy)benzoate
CID 162086400
[4-[(Z)-undec-5-enoxy]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate
CID 67948233
(4-but-3-enoxyphenyl) 4-[(6S)-6-methyloctoxy]benzoate
CID 54447815
(4-but-3-enoxyphenyl) 4-(6-methyloctoxy)benzoate
CID 67948651
[4-(4-pentan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-dodecoxybenzoate
CID 102398510

Frequently Asked Questions

What is the IUPAC name of [4-[(6S)-6-methyloctoxy]phenyl] 4-[(2R)-pentan-2-yl]oxybenzoate?
The IUPAC name of [4-[(6S)-6-methyloctoxy]phenyl] 4-[(2R)-pentan-2-yl]oxybenzoate (CID 54465545) is [4-[(6S)-6-methyloctoxy]phenyl] 4-[(2R)-pentan-2-yl]oxybenzoate.
What is the SMILES notation for [4-[(6S)-6-methyloctoxy]phenyl] 4-[(2R)-pentan-2-yl]oxybenzoate?
The canonical SMILES for [4-[(6S)-6-methyloctoxy]phenyl] 4-[(2R)-pentan-2-yl]oxybenzoate is CCC[C@@H](C)Oc1ccc(C(=O)Oc2ccc(OCCCCC[C@@H](C)CC)cc2)cc1.
What is the InChIKey of [4-[(6S)-6-methyloctoxy]phenyl] 4-[(2R)-pentan-2-yl]oxybenzoate?
The InChIKey is XEOMWFWLIVATDN-FCHUYYIVSA-N. The full InChI is InChI=1S/C27H38O4/c1-5-10-22(4)30-25-14-12-23(13-15-25)27(28)31-26-18-16-24(17-19-26)29-20-9-7-8-11-21(3)6-2/h12-19,21-22H,5-11,20H2,1-4H3/t21-,22+/m0/s1.
What are the key properties of [4-[(6S)-6-methyloctoxy]phenyl] 4-[(2R)-pentan-2-yl]oxybenzoate?
[4-[(6S)-6-methyloctoxy]phenyl] 4-[(2R)-pentan-2-yl]oxybenzoate has a molecular weight of 426.60 g/mol, XLogP of 7.46, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(6S)-6-methyloctoxy]phenyl] 4-[(2R)-pentan-2-yl]oxybenzoate is sourced from PubChem (CID 54465545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).