(4-hex-5-enoxyphenyl) 4-hex-5-enoxybenzoate

C25H30O4 — CID 86174635

IUPAC(4-hex-5-enoxyphenyl) 4-hex-5-enoxybenzoate
SMILESC=CCCCCOc1ccc(OC(=O)c2ccc(OCCCCC=C)cc2)cc1
InChIInChI=1S/C25H30O4/c1-3-5-7-9-19-27-22-13-11-21(12-14-22)25(26)29-24-17-15-23(16-18-24)28-20-10-8-6-4-2/h3-4,11-18H,1-2,5-10,19-20H2
InChIKeyFTZLIXGVZAXNJT-UHFFFAOYSA-N
MW394.51 g/mol
LogP6.38
Rot. Bonds14

About (4-hex-5-enoxyphenyl) 4-hex-5-enoxybenzoate

(4-hex-5-enoxyphenyl) 4-hex-5-enoxybenzoate (PubChem CID 86174635) has the molecular formula C25H30O4 and a molecular weight of 394.51 g/mol. Its IUPAC name is (4-hex-5-enoxyphenyl) 4-hex-5-enoxybenzoate.

Molecular Properties

Compound Name(4-hex-5-enoxyphenyl) 4-hex-5-enoxybenzoate
PubChem CID86174635
Molecular FormulaC25H30O4
Molecular Weight394.51 g/mol
Exact Mass394.21
IUPAC Name(4-hex-5-enoxyphenyl) 4-hex-5-enoxybenzoate
SMILESC=CCCCCOc1ccc(OC(=O)c2ccc(OCCCCC=C)cc2)cc1
InChIInChI=1S/C25H30O4/c1-3-5-7-9-19-27-22-13-11-21(12-14-22)25(26)29-24-17-15-23(16-18-24)28-20-10-8-6-4-2/h3-4,11-18H,1-2,5-10,19-20H2
InChIKeyFTZLIXGVZAXNJT-UHFFFAOYSA-N
XLogP6.38
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.51
LogP ≤ 56.38
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-non-8-enoxyphenyl) 4-pentoxybenzoate
CID 54371747
(4-pentoxyphenyl) 4-undec-10-enoxybenzoate
CID 54431546
ethane;hept-1-ene;(4-hexoxyphenyl) 4-heptoxybenzoate
CID 142615529
[3-[4-(4-undec-10-enoxyphenyl)benzoyl]oxyphenyl] 4-(4-undec-10-enoxyphenyl)benzoate
CID 101351833
[3-[4-(4-dec-9-enoxyphenyl)benzoyl]oxyphenyl] 4-(4-dec-9-enoxyphenyl)benzoate
CID 101351837
[4-[4-[(2S)-2-methylbutoxy]phenyl]phenyl] 4-hex-5-enoxybenzoate
CID 175207098
[4-[(4S)-4-methylhexoxy]phenyl] 4-oct-7-enoxybenzoate
CID 54023445
[4-[4-chloro-3-[4-(4-undec-10-enoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-undec-10-enoxybenzoate
CID 90825906
[4-[4-(2-methylbutoxy)phenyl]phenyl] 4-dec-9-enoxybenzoate
CID 67948265
[4-(4-methylhexoxy)phenyl] 4-(4-hex-5-enoxyphenyl)benzoate
CID 67948224
(4-non-8-enoxyphenyl) 4-[4-(2-methylbutoxy)phenyl]benzoate
CID 67948267
[4-[(4S)-4-methylhexoxy]phenyl] 4-(4-hex-5-enoxyphenyl)benzoate
CID 54538599

Frequently Asked Questions

What is the IUPAC name of (4-hex-5-enoxyphenyl) 4-hex-5-enoxybenzoate?
The IUPAC name of (4-hex-5-enoxyphenyl) 4-hex-5-enoxybenzoate (CID 86174635) is (4-hex-5-enoxyphenyl) 4-hex-5-enoxybenzoate.
What is the SMILES notation for (4-hex-5-enoxyphenyl) 4-hex-5-enoxybenzoate?
The canonical SMILES for (4-hex-5-enoxyphenyl) 4-hex-5-enoxybenzoate is C=CCCCCOc1ccc(OC(=O)c2ccc(OCCCCC=C)cc2)cc1.
What is the InChIKey of (4-hex-5-enoxyphenyl) 4-hex-5-enoxybenzoate?
The InChIKey is FTZLIXGVZAXNJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O4/c1-3-5-7-9-19-27-22-13-11-21(12-14-22)25(26)29-24-17-15-23(16-18-24)28-20-10-8-6-4-2/h3-4,11-18H,1-2,5-10,19-20H2.
What are the key properties of (4-hex-5-enoxyphenyl) 4-hex-5-enoxybenzoate?
(4-hex-5-enoxyphenyl) 4-hex-5-enoxybenzoate has a molecular weight of 394.51 g/mol, XLogP of 6.38, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hex-5-enoxyphenyl) 4-hex-5-enoxybenzoate is sourced from PubChem (CID 86174635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).