(4-pentoxyphenyl) 4-undec-10-enoxybenzoate

C29H40O4 — CID 54431546

IUPAC(4-pentoxyphenyl) 4-undec-10-enoxybenzoate
SMILESC=CCCCCCCCCCOc1ccc(C(=O)Oc2ccc(OCCCCC)cc2)cc1
InChIInChI=1S/C29H40O4/c1-3-5-7-8-9-10-11-12-14-24-32-26-17-15-25(16-18-26)29(30)33-28-21-19-27(20-22-28)31-23-13-6-4-2/h3,15-22H,1,4-14,23-24H2,2H3
InChIKeyWHVAFBZGTFUOCE-UHFFFAOYSA-N
MW452.64 g/mol
LogP8.16
Rot. Bonds18

About (4-pentoxyphenyl) 4-undec-10-enoxybenzoate

(4-pentoxyphenyl) 4-undec-10-enoxybenzoate (PubChem CID 54431546) has the molecular formula C29H40O4 and a molecular weight of 452.64 g/mol. Its IUPAC name is (4-pentoxyphenyl) 4-undec-10-enoxybenzoate.

Molecular Properties

Compound Name(4-pentoxyphenyl) 4-undec-10-enoxybenzoate
PubChem CID54431546
Molecular FormulaC29H40O4
Molecular Weight452.64 g/mol
Exact Mass452.29
IUPAC Name(4-pentoxyphenyl) 4-undec-10-enoxybenzoate
SMILESC=CCCCCCCCCCOc1ccc(C(=O)Oc2ccc(OCCCCC)cc2)cc1
InChIInChI=1S/C29H40O4/c1-3-5-7-8-9-10-11-12-14-24-32-26-17-15-25(16-18-26)29(30)33-28-21-19-27(20-22-28)31-23-13-6-4-2/h3,15-22H,1,4-14,23-24H2,2H3
InChIKeyWHVAFBZGTFUOCE-UHFFFAOYSA-N
XLogP8.16
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.64
LogP ≤ 58.16
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
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-pentoxyphenyl) 4-undec-10-enoxybenzoate?
The IUPAC name of (4-pentoxyphenyl) 4-undec-10-enoxybenzoate (CID 54431546) is (4-pentoxyphenyl) 4-undec-10-enoxybenzoate.
What is the SMILES notation for (4-pentoxyphenyl) 4-undec-10-enoxybenzoate?
The canonical SMILES for (4-pentoxyphenyl) 4-undec-10-enoxybenzoate is C=CCCCCCCCCCOc1ccc(C(=O)Oc2ccc(OCCCCC)cc2)cc1.
What is the InChIKey of (4-pentoxyphenyl) 4-undec-10-enoxybenzoate?
The InChIKey is WHVAFBZGTFUOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40O4/c1-3-5-7-8-9-10-11-12-14-24-32-26-17-15-25(16-18-26)29(30)33-28-21-19-27(20-22-28)31-23-13-6-4-2/h3,15-22H,1,4-14,23-24H2,2H3.
What are the key properties of (4-pentoxyphenyl) 4-undec-10-enoxybenzoate?
(4-pentoxyphenyl) 4-undec-10-enoxybenzoate has a molecular weight of 452.64 g/mol, XLogP of 8.16, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pentoxyphenyl) 4-undec-10-enoxybenzoate is sourced from PubChem (CID 54431546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).