[4-[(E)-non-1-enoxy]phenyl] 4-[4-[(3S)-3-methylpentyl]phenyl]benzoate

C34H42O3 — CID 67948689

IUPAC[4-[(E)-non-1-enoxy]phenyl] 4-[4-[(3S)-3-methylpentyl]phenyl]benzoate
SMILESCCCCCCC/C=C/Oc1ccc(OC(=O)c2ccc(-c3ccc(CC[C@@H](C)CC)cc3)cc2)cc1
InChIInChI=1S/C34H42O3/c1-4-6-7-8-9-10-11-26-36-32-22-24-33(25-23-32)37-34(35)31-20-18-30(19-21-31)29-16-14-28(15-17-29)13-12-27(3)5-2/h11,14-27H,4-10,12-13H2,1-3H3/b26-11+/t27-/m0/s1
InChIKeyNCFKALMBHHJTEQ-AAZADPTJSA-N
MW498.71 g/mol
LogP9.80
Rot. Bonds15

About [4-[(E)-non-1-enoxy]phenyl] 4-[4-[(3S)-3-methylpentyl]phenyl]benzoate

[4-[(E)-non-1-enoxy]phenyl] 4-[4-[(3S)-3-methylpentyl]phenyl]benzoate (PubChem CID 67948689) has the molecular formula C34H42O3 and a molecular weight of 498.71 g/mol. Its IUPAC name is [4-[(E)-non-1-enoxy]phenyl] 4-[4-[(3S)-3-methylpentyl]phenyl]benzoate.

Molecular Properties

Compound Name[4-[(E)-non-1-enoxy]phenyl] 4-[4-[(3S)-3-methylpentyl]phenyl]benzoate
PubChem CID67948689
Molecular FormulaC34H42O3
Molecular Weight498.71 g/mol
Exact Mass498.31
IUPAC Name[4-[(E)-non-1-enoxy]phenyl] 4-[4-[(3S)-3-methylpentyl]phenyl]benzoate
SMILESCCCCCCC/C=C/Oc1ccc(OC(=O)c2ccc(-c3ccc(CC[C@@H](C)CC)cc3)cc2)cc1
InChIInChI=1S/C34H42O3/c1-4-6-7-8-9-10-11-26-36-32-22-24-33(25-23-32)37-34(35)31-20-18-30(19-21-31)29-16-14-28(15-17-29)13-12-27(3)5-2/h11,14-27H,4-10,12-13H2,1-3H3/b26-11+/t27-/m0/s1
InChIKeyNCFKALMBHHJTEQ-AAZADPTJSA-N
XLogP9.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.71
LogP ≤ 59.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(E)-undec-1-enoxy]phenyl] 4-[4-[(2S)-2-methylbutoxy]phenyl]benzoate
CID 67948554
[4-[5-(5-methylheptyl)pyrimidin-2-yl]phenyl] 4-oct-1-enoxybenzoate
CID 67948533
[4-[(4S)-4-methylhexoxy]phenyl] 4-[(E)-undec-1-enoxy]benzoate
CID 67948527
[4-[(6S)-6-methyloctoxy]phenyl] 4-[(E)-hept-1-enoxy]benzoate
CID 67948711
[4-(4-ethylphenyl)phenyl] 4-heptylbenzoate
CID 54078872
[4-[4-[(E)-dec-3-enyl]phenyl]phenyl] 4-[(E)-oct-5-enyl]benzoate
CID 126610228
[4-(3-methylpentyl)phenyl] 4-[(2R)-octan-2-yl]oxybenzoate
CID 67858796
(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034
[4-[4-(2-methylbutoxycarbonyl)phenyl]phenyl] 4-heptadecylbenzoate
CID 54088014
[4-[4-[(E)-oct-3-enyl]phenyl]phenyl] 4-[(E)-dec-5-enyl]benzoate
CID 126610227
[4-[(Z)-undec-5-enoxy]phenyl] 4-[(6S)-6-methyloctoxy]benzoate
CID 67948686
[4-(4-octylphenyl)phenyl] 4-[(2S)-octan-2-yl]oxybenzoate
CID 102137820

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-non-1-enoxy]phenyl] 4-[4-[(3S)-3-methylpentyl]phenyl]benzoate?
The IUPAC name of [4-[(E)-non-1-enoxy]phenyl] 4-[4-[(3S)-3-methylpentyl]phenyl]benzoate (CID 67948689) is [4-[(E)-non-1-enoxy]phenyl] 4-[4-[(3S)-3-methylpentyl]phenyl]benzoate.
What is the SMILES notation for [4-[(E)-non-1-enoxy]phenyl] 4-[4-[(3S)-3-methylpentyl]phenyl]benzoate?
The canonical SMILES for [4-[(E)-non-1-enoxy]phenyl] 4-[4-[(3S)-3-methylpentyl]phenyl]benzoate is CCCCCCC/C=C/Oc1ccc(OC(=O)c2ccc(-c3ccc(CC[C@@H](C)CC)cc3)cc2)cc1.
What is the InChIKey of [4-[(E)-non-1-enoxy]phenyl] 4-[4-[(3S)-3-methylpentyl]phenyl]benzoate?
The InChIKey is NCFKALMBHHJTEQ-AAZADPTJSA-N. The full InChI is InChI=1S/C34H42O3/c1-4-6-7-8-9-10-11-26-36-32-22-24-33(25-23-32)37-34(35)31-20-18-30(19-21-31)29-16-14-28(15-17-29)13-12-27(3)5-2/h11,14-27H,4-10,12-13H2,1-3H3/b26-11+/t27-/m0/s1.
What are the key properties of [4-[(E)-non-1-enoxy]phenyl] 4-[4-[(3S)-3-methylpentyl]phenyl]benzoate?
[4-[(E)-non-1-enoxy]phenyl] 4-[4-[(3S)-3-methylpentyl]phenyl]benzoate has a molecular weight of 498.71 g/mol, XLogP of 9.80, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-non-1-enoxy]phenyl] 4-[4-[(3S)-3-methylpentyl]phenyl]benzoate is sourced from PubChem (CID 67948689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).