(4-non-8-enoxyphenyl) 4-pentoxybenzoate

C27H36O4 — CID 54371747

IUPAC(4-non-8-enoxyphenyl) 4-pentoxybenzoate
SMILESC=CCCCCCCCOc1ccc(OC(=O)c2ccc(OCCCCC)cc2)cc1
InChIInChI=1S/C27H36O4/c1-3-5-7-8-9-10-12-22-30-25-17-19-26(20-18-25)31-27(28)23-13-15-24(16-14-23)29-21-11-6-4-2/h3,13-20H,1,4-12,21-22H2,2H3
InChIKeyUTRNNFPNZQUZKS-UHFFFAOYSA-N
MW424.58 g/mol
LogP7.38
Rot. Bonds16

About (4-non-8-enoxyphenyl) 4-pentoxybenzoate

(4-non-8-enoxyphenyl) 4-pentoxybenzoate (PubChem CID 54371747) has the molecular formula C27H36O4 and a molecular weight of 424.58 g/mol. Its IUPAC name is (4-non-8-enoxyphenyl) 4-pentoxybenzoate.

Molecular Properties

Compound Name(4-non-8-enoxyphenyl) 4-pentoxybenzoate
PubChem CID54371747
Molecular FormulaC27H36O4
Molecular Weight424.58 g/mol
Exact Mass424.26
IUPAC Name(4-non-8-enoxyphenyl) 4-pentoxybenzoate
SMILESC=CCCCCCCCOc1ccc(OC(=O)c2ccc(OCCCCC)cc2)cc1
InChIInChI=1S/C27H36O4/c1-3-5-7-8-9-10-12-22-30-25-17-19-26(20-18-25)31-27(28)23-13-15-24(16-14-23)29-21-11-6-4-2/h3,13-20H,1,4-12,21-22H2,2H3
InChIKeyUTRNNFPNZQUZKS-UHFFFAOYSA-N
XLogP7.38
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.58
LogP ≤ 57.38
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-pentoxyphenyl) 4-undec-10-enoxybenzoate
CID 54431546
ethane;hept-1-ene;(4-hexoxyphenyl) 4-heptoxybenzoate
CID 142615529
(4-hex-5-enoxyphenyl) 4-hex-5-enoxybenzoate
CID 86174635
[4-[(2S)-octan-2-yl]oxyphenyl] 4-undec-10-enoxybenzoate
CID 54149036
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(4-pentoxyphenyl) 4-(11-oxoundecoxy)benzoate
CID 91260263

Frequently Asked Questions

What is the IUPAC name of (4-non-8-enoxyphenyl) 4-pentoxybenzoate?
The IUPAC name of (4-non-8-enoxyphenyl) 4-pentoxybenzoate (CID 54371747) is (4-non-8-enoxyphenyl) 4-pentoxybenzoate.
What is the SMILES notation for (4-non-8-enoxyphenyl) 4-pentoxybenzoate?
The canonical SMILES for (4-non-8-enoxyphenyl) 4-pentoxybenzoate is C=CCCCCCCCOc1ccc(OC(=O)c2ccc(OCCCCC)cc2)cc1.
What is the InChIKey of (4-non-8-enoxyphenyl) 4-pentoxybenzoate?
The InChIKey is UTRNNFPNZQUZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O4/c1-3-5-7-8-9-10-12-22-30-25-17-19-26(20-18-25)31-27(28)23-13-15-24(16-14-23)29-21-11-6-4-2/h3,13-20H,1,4-12,21-22H2,2H3.
What are the key properties of (4-non-8-enoxyphenyl) 4-pentoxybenzoate?
(4-non-8-enoxyphenyl) 4-pentoxybenzoate has a molecular weight of 424.58 g/mol, XLogP of 7.38, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-non-8-enoxyphenyl) 4-pentoxybenzoate is sourced from PubChem (CID 54371747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).