[4-(7-methylnonyl)phenyl] 4-[(2R)-pentan-2-yl]oxybenzoate

C28H40O3 — CID 67859301

IUPAC[4-(7-methylnonyl)phenyl] 4-[(2R)-pentan-2-yl]oxybenzoate
SMILESCCC[C@@H](C)Oc1ccc(C(=O)Oc2ccc(CCCCCCC(C)CC)cc2)cc1
InChIInChI=1S/C28H40O3/c1-5-11-23(4)30-26-20-16-25(17-21-26)28(29)31-27-18-14-24(15-19-27)13-10-8-7-9-12-22(3)6-2/h14-23H,5-13H2,1-4H3/t22?,23-/m1/s1
InChIKeyDYLJOHBMISULNZ-OZAIVSQSSA-N
MW424.63 g/mol
LogP8.01
Rot. Bonds14

About [4-(7-methylnonyl)phenyl] 4-[(2R)-pentan-2-yl]oxybenzoate

[4-(7-methylnonyl)phenyl] 4-[(2R)-pentan-2-yl]oxybenzoate (PubChem CID 67859301) has the molecular formula C28H40O3 and a molecular weight of 424.63 g/mol. Its IUPAC name is [4-(7-methylnonyl)phenyl] 4-[(2R)-pentan-2-yl]oxybenzoate.

Molecular Properties

Compound Name[4-(7-methylnonyl)phenyl] 4-[(2R)-pentan-2-yl]oxybenzoate
PubChem CID67859301
Molecular FormulaC28H40O3
Molecular Weight424.63 g/mol
Exact Mass424.30
IUPAC Name[4-(7-methylnonyl)phenyl] 4-[(2R)-pentan-2-yl]oxybenzoate
SMILESCCC[C@@H](C)Oc1ccc(C(=O)Oc2ccc(CCCCCCC(C)CC)cc2)cc1
InChIInChI=1S/C28H40O3/c1-5-11-23(4)30-26-20-16-25(17-21-26)28(29)31-27-18-14-24(15-19-27)13-10-8-7-9-12-22(3)6-2/h14-23H,5-13H2,1-4H3/t22?,23-/m1/s1
InChIKeyDYLJOHBMISULNZ-OZAIVSQSSA-N
XLogP8.01
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.63
LogP ≤ 58.01
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-(3-methylpentyl)phenyl] 4-[(2R)-octan-2-yl]oxybenzoate
CID 67858796
[4-[(6S)-6-methyloctoxy]phenyl] 4-[(2R)-pentan-2-yl]oxybenzoate
CID 54465545
[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-[4-(4-methylhexoxy)phenyl]phenyl] 4-[(2R)-octan-2-yl]oxybenzoate
CID 67858794
[4-[(2R)-1-methoxypropan-2-yl]oxyphenyl] 4-(4-pentylphenyl)benzoate
CID 67843623
[4-(2-propoxyethyl)phenyl] 4-[4-[(2S)-octan-2-yl]oxyphenyl]benzoate
CID 67925803
[4-[4-(2-methylbutoxycarbonyl)phenyl]phenyl] 4-heptadecylbenzoate
CID 54088014
[4-[4-(4-decylphenyl)-2-methylphenyl]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate
CID 102152801
(4-pentylphenyl) 4-octan-2-ylbenzoate
CID 158623539
[4-(difluoromethoxy)phenyl] 4-nonylbenzoate
CID 152641158
(4-octylphenyl) 7-octan-2-yloxy-9H-fluorene-2-carboxylate
CID 54040841

Frequently Asked Questions

What is the IUPAC name of [4-(7-methylnonyl)phenyl] 4-[(2R)-pentan-2-yl]oxybenzoate?
The IUPAC name of [4-(7-methylnonyl)phenyl] 4-[(2R)-pentan-2-yl]oxybenzoate (CID 67859301) is [4-(7-methylnonyl)phenyl] 4-[(2R)-pentan-2-yl]oxybenzoate.
What is the SMILES notation for [4-(7-methylnonyl)phenyl] 4-[(2R)-pentan-2-yl]oxybenzoate?
The canonical SMILES for [4-(7-methylnonyl)phenyl] 4-[(2R)-pentan-2-yl]oxybenzoate is CCC[C@@H](C)Oc1ccc(C(=O)Oc2ccc(CCCCCCC(C)CC)cc2)cc1.
What is the InChIKey of [4-(7-methylnonyl)phenyl] 4-[(2R)-pentan-2-yl]oxybenzoate?
The InChIKey is DYLJOHBMISULNZ-OZAIVSQSSA-N. The full InChI is InChI=1S/C28H40O3/c1-5-11-23(4)30-26-20-16-25(17-21-26)28(29)31-27-18-14-24(15-19-27)13-10-8-7-9-12-22(3)6-2/h14-23H,5-13H2,1-4H3/t22?,23-/m1/s1.
What are the key properties of [4-(7-methylnonyl)phenyl] 4-[(2R)-pentan-2-yl]oxybenzoate?
[4-(7-methylnonyl)phenyl] 4-[(2R)-pentan-2-yl]oxybenzoate has a molecular weight of 424.63 g/mol, XLogP of 8.01, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(7-methylnonyl)phenyl] 4-[(2R)-pentan-2-yl]oxybenzoate is sourced from PubChem (CID 67859301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).