[4-[4-[(E)-dec-3-enyl]phenyl]phenyl] 4-[(E)-oct-5-enyl]benzoate

C37H46O2 — CID 126610228

IUPAC[4-[4-[(E)-dec-3-enyl]phenyl]phenyl] 4-[(E)-oct-5-enyl]benzoate
SMILESCC/C=C/CCCCc1ccc(C(=O)Oc2ccc(-c3ccc(CC/C=C/CCCCCC)cc3)cc2)cc1
InChIInChI=1S/C37H46O2/c1-3-5-7-9-11-12-14-16-17-31-19-23-33(24-20-31)34-27-29-36(30-28-34)39-37(38)35-25-21-32(22-26-35)18-15-13-10-8-6-4-2/h6,8,12,14,19-30H,3-5,7,9-11,13,15-18H2,1-2H3/b8-6+,14-12+
InChIKeyHJIUEQKHWYBQBB-HBUFCQDRSA-N
MW522.77 g/mol
LogP10.71
Rot. Bonds17

About [4-[4-[(E)-dec-3-enyl]phenyl]phenyl] 4-[(E)-oct-5-enyl]benzoate

[4-[4-[(E)-dec-3-enyl]phenyl]phenyl] 4-[(E)-oct-5-enyl]benzoate (PubChem CID 126610228) has the molecular formula C37H46O2 and a molecular weight of 522.77 g/mol. Its IUPAC name is [4-[4-[(E)-dec-3-enyl]phenyl]phenyl] 4-[(E)-oct-5-enyl]benzoate.

Molecular Properties

Compound Name[4-[4-[(E)-dec-3-enyl]phenyl]phenyl] 4-[(E)-oct-5-enyl]benzoate
PubChem CID126610228
Molecular FormulaC37H46O2
Molecular Weight522.77 g/mol
Exact Mass522.35
IUPAC Name[4-[4-[(E)-dec-3-enyl]phenyl]phenyl] 4-[(E)-oct-5-enyl]benzoate
SMILESCC/C=C/CCCCc1ccc(C(=O)Oc2ccc(-c3ccc(CC/C=C/CCCCCC)cc3)cc2)cc1
InChIInChI=1S/C37H46O2/c1-3-5-7-9-11-12-14-16-17-31-19-23-33(24-20-31)34-27-29-36(30-28-34)39-37(38)35-25-21-32(22-26-35)18-15-13-10-8-6-4-2/h6,8,12,14,19-30H,3-5,7,9-11,13,15-18H2,1-2H3/b8-6+,14-12+
InChIKeyHJIUEQKHWYBQBB-HBUFCQDRSA-N
XLogP10.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.77
LogP ≤ 510.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[4-[(E)-oct-3-enyl]phenyl]phenyl] 4-[(E)-dec-5-enyl]benzoate
CID 126610227
[4-(4-ethylphenyl)phenyl] 4-heptylbenzoate
CID 54078872
(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034
(4-methylphenyl) 4-(4-heptylphenyl)benzoate
CID 54205578
(4-hexylphenyl) 4-(4-pentoxyphenyl)benzoate
CID 54206041
[4-(4-hexylphenyl)phenyl] 4-hexoxybenzoate
CID 54172347
(4-butylphenyl) 4-hex-5-enylbenzoate
CID 19972212
[4-(4-pentylphenyl)phenyl] 4-ethoxybenzoate
CID 54186989
(4-methylphenyl) 4-pentylbenzoate
CID 22089472
[4-[(E)-non-1-enoxy]phenyl] 4-[4-[(3S)-3-methylpentyl]phenyl]benzoate
CID 67948689
[4-[4-[3-[4-(4-hexadecylbenzoyl)oxybenzoyl]oxybenzoyl]oxyphenyl]phenyl] 3-[4-(4-hexadecylbenzoyl)oxybenzoyl]oxybenzoate
CID 102582683
bis(4-butylphenyl) benzene-1,4-dicarboxylate
CID 624550

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(E)-dec-3-enyl]phenyl]phenyl] 4-[(E)-oct-5-enyl]benzoate?
The IUPAC name of [4-[4-[(E)-dec-3-enyl]phenyl]phenyl] 4-[(E)-oct-5-enyl]benzoate (CID 126610228) is [4-[4-[(E)-dec-3-enyl]phenyl]phenyl] 4-[(E)-oct-5-enyl]benzoate.
What is the SMILES notation for [4-[4-[(E)-dec-3-enyl]phenyl]phenyl] 4-[(E)-oct-5-enyl]benzoate?
The canonical SMILES for [4-[4-[(E)-dec-3-enyl]phenyl]phenyl] 4-[(E)-oct-5-enyl]benzoate is CC/C=C/CCCCc1ccc(C(=O)Oc2ccc(-c3ccc(CC/C=C/CCCCCC)cc3)cc2)cc1.
What is the InChIKey of [4-[4-[(E)-dec-3-enyl]phenyl]phenyl] 4-[(E)-oct-5-enyl]benzoate?
The InChIKey is HJIUEQKHWYBQBB-HBUFCQDRSA-N. The full InChI is InChI=1S/C37H46O2/c1-3-5-7-9-11-12-14-16-17-31-19-23-33(24-20-31)34-27-29-36(30-28-34)39-37(38)35-25-21-32(22-26-35)18-15-13-10-8-6-4-2/h6,8,12,14,19-30H,3-5,7,9-11,13,15-18H2,1-2H3/b8-6+,14-12+.
What are the key properties of [4-[4-[(E)-dec-3-enyl]phenyl]phenyl] 4-[(E)-oct-5-enyl]benzoate?
[4-[4-[(E)-dec-3-enyl]phenyl]phenyl] 4-[(E)-oct-5-enyl]benzoate has a molecular weight of 522.77 g/mol, XLogP of 10.71, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(E)-dec-3-enyl]phenyl]phenyl] 4-[(E)-oct-5-enyl]benzoate is sourced from PubChem (CID 126610228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).