(4-non-5-enoxyphenyl) 4-(6-methyloctoxy)benzoate

C31H44O4 — CID 67948173

IUPAC(4-non-5-enoxyphenyl) 4-(6-methyloctoxy)benzoate
SMILESCCCC=CCCCCOc1ccc(OC(=O)c2ccc(OCCCCCC(C)CC)cc2)cc1
InChIInChI=1S/C31H44O4/c1-4-6-7-8-9-10-13-24-34-29-20-22-30(23-21-29)35-31(32)27-16-18-28(19-17-27)33-25-14-11-12-15-26(3)5-2/h7-8,16-23,26H,4-6,9-15,24-25H2,1-3H3
InChIKeyFDTQSCHRXJZYNL-UHFFFAOYSA-N
MW480.69 g/mol
LogP8.80
Rot. Bonds18

About (4-non-5-enoxyphenyl) 4-(6-methyloctoxy)benzoate

(4-non-5-enoxyphenyl) 4-(6-methyloctoxy)benzoate (PubChem CID 67948173) has the molecular formula C31H44O4 and a molecular weight of 480.69 g/mol. Its IUPAC name is (4-non-5-enoxyphenyl) 4-(6-methyloctoxy)benzoate.

Molecular Properties

Compound Name(4-non-5-enoxyphenyl) 4-(6-methyloctoxy)benzoate
PubChem CID67948173
Molecular FormulaC31H44O4
Molecular Weight480.69 g/mol
Exact Mass480.32
IUPAC Name(4-non-5-enoxyphenyl) 4-(6-methyloctoxy)benzoate
SMILESCCCC=CCCCCOc1ccc(OC(=O)c2ccc(OCCCCCC(C)CC)cc2)cc1
InChIInChI=1S/C31H44O4/c1-4-6-7-8-9-10-13-24-34-29-20-22-30(23-21-29)35-31(32)27-16-18-28(19-17-27)33-25-14-11-12-15-26(3)5-2/h7-8,16-23,26H,4-6,9-15,24-25H2,1-3H3
InChIKeyFDTQSCHRXJZYNL-UHFFFAOYSA-N
XLogP8.80
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.69
LogP ≤ 58.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(Z)-undec-5-enoxy]phenyl] 4-[(6S)-6-methyloctoxy]benzoate
CID 67948686
[4-[(Z)-oct-5-enoxy]phenyl] 4-[(6S)-6-methyloctoxy]benzoate
CID 67948424
[4-[(6S)-6-methyloctoxy]phenyl] 4-[(E)-hept-1-enoxy]benzoate
CID 67948711
[4-[(4S)-4-methylhexoxy]phenyl] 4-oct-7-enoxybenzoate
CID 54023445
(4-but-3-enoxyphenyl) 4-(6-methyloctoxy)benzoate
CID 67948651
(4-but-3-enoxyphenyl) 4-[(6S)-6-methyloctoxy]benzoate
CID 54447815
[4-[(4S)-4-methylhexoxy]phenyl] 4-[(E)-undec-1-enoxy]benzoate
CID 67948527
[4-[(Z)-undec-5-enoxy]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate
CID 67948233
[4-(4-oct-7-enoxyphenyl)phenyl] 4-[(4S)-4-methylhexoxy]benzoate
CID 54008613
[4-(4-dec-9-enoxyphenyl)phenyl] 4-(4-methylhexoxy)benzoate
CID 67948468
(4-dec-9-enoxyphenyl) 4-[4-[(4S)-4-methylhexoxy]phenyl]benzoate
CID 54140837
[4-[(6S)-6-methyloctoxy]phenyl] 4-[(2R)-pentan-2-yl]oxybenzoate
CID 54465545

Frequently Asked Questions

What is the IUPAC name of (4-non-5-enoxyphenyl) 4-(6-methyloctoxy)benzoate?
The IUPAC name of (4-non-5-enoxyphenyl) 4-(6-methyloctoxy)benzoate (CID 67948173) is (4-non-5-enoxyphenyl) 4-(6-methyloctoxy)benzoate.
What is the SMILES notation for (4-non-5-enoxyphenyl) 4-(6-methyloctoxy)benzoate?
The canonical SMILES for (4-non-5-enoxyphenyl) 4-(6-methyloctoxy)benzoate is CCCC=CCCCCOc1ccc(OC(=O)c2ccc(OCCCCCC(C)CC)cc2)cc1.
What is the InChIKey of (4-non-5-enoxyphenyl) 4-(6-methyloctoxy)benzoate?
The InChIKey is FDTQSCHRXJZYNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44O4/c1-4-6-7-8-9-10-13-24-34-29-20-22-30(23-21-29)35-31(32)27-16-18-28(19-17-27)33-25-14-11-12-15-26(3)5-2/h7-8,16-23,26H,4-6,9-15,24-25H2,1-3H3.
What are the key properties of (4-non-5-enoxyphenyl) 4-(6-methyloctoxy)benzoate?
(4-non-5-enoxyphenyl) 4-(6-methyloctoxy)benzoate has a molecular weight of 480.69 g/mol, XLogP of 8.80, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-non-5-enoxyphenyl) 4-(6-methyloctoxy)benzoate is sourced from PubChem (CID 67948173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).