[4-[4-(4-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 2-(1-hydroxyundecan-2-yloxy)benzoate

C40H50O9 — CID 67066856

IUPAC[4-[4-(4-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 2-(1-hydroxyundecan-2-yloxy)benzoate
SMILESC=CC(=O)OC(CC)CCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccccc3OC(CO)CCCCCCCCC)cc2)cc1
InChIInChI=1S/C40H50O9/c1-4-7-8-9-10-11-12-16-35(29-41)46-37-19-14-13-18-36(37)40(44)49-34-26-24-33(25-27-34)48-39(43)30-20-22-32(23-21-30)45-28-15-17-31(5-2)47-38(42)6-3/h6,13-14,18-27,31,35,41H,3-5,7-12,15-17,28-29H2,1-2H3
InChIKeyAZVUWQBTDWNHPT-UHFFFAOYSA-N
MW674.83 g/mol
LogP8.67
Rot. Bonds23

About [4-[4-(4-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 2-(1-hydroxyundecan-2-yloxy)benzoate

[4-[4-(4-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 2-(1-hydroxyundecan-2-yloxy)benzoate (PubChem CID 67066856) has the molecular formula C40H50O9 and a molecular weight of 674.83 g/mol. Its IUPAC name is [4-[4-(4-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 2-(1-hydroxyundecan-2-yloxy)benzoate.

Molecular Properties

Compound Name[4-[4-(4-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 2-(1-hydroxyundecan-2-yloxy)benzoate
PubChem CID67066856
Molecular FormulaC40H50O9
Molecular Weight674.83 g/mol
Exact Mass674.35
IUPAC Name[4-[4-(4-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 2-(1-hydroxyundecan-2-yloxy)benzoate
SMILESC=CC(=O)OC(CC)CCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccccc3OC(CO)CCCCCCCCC)cc2)cc1
InChIInChI=1S/C40H50O9/c1-4-7-8-9-10-11-12-16-35(29-41)46-37-19-14-13-18-36(37)40(44)49-34-26-24-33(25-27-34)48-39(43)30-20-22-32(23-21-30)45-28-15-17-31(5-2)47-38(42)6-3/h6,13-14,18-27,31,35,41H,3-5,7-12,15-17,28-29H2,1-2H3
InChIKeyAZVUWQBTDWNHPT-UHFFFAOYSA-N
XLogP8.67
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.83
LogP ≤ 58.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

phenyl 4-(6-prop-2-enoyloxyheptoxy)benzoate
CID 141341856
[2-methyl-3-(4-prop-2-enoyloxynonoxy)phenyl] benzoate
CID 175403329
6-[4-[4-(4-prop-2-enoyloxyhexoxy)phenyl]phenoxy]hexan-3-yl prop-2-enoate
CID 90003140
[4-[(4-hexoxyphenyl)methoxy]phenyl] 4-(1-prop-2-enoyloxyhexoxy)benzoate
CID 122424910
(2-phenylphenyl) 4-(6-prop-2-enoyloxyheptoxy)benzoate
CID 141252277
ethanol;octan-3-yl prop-2-enoate
CID 158914224
(4-hexan-3-yloxyphenyl) 4-octoxybenzoate
CID 57004302
[4-[4-(1-hexoxy-1-oxopropan-2-yl)oxyphenoxy]carbonylphenyl] 2-octoxybenzoate
CID 70399411
dodecan-3-yl prop-2-enoate
CID 543279
[2-methyl-4-[4-(1-prop-2-enoyloxydodecoxy)benzoyl]oxyphenyl] 4-(12-prop-2-enoyloxydodecoxy)benzoate
CID 153438758
4-prop-2-enoyloxyhexyl benzoate
CID 175019274
[(3R)-nonan-3-yl] 4-(4-pentoxyphenyl)benzoate
CID 139740857

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 2-(1-hydroxyundecan-2-yloxy)benzoate?
The IUPAC name of [4-[4-(4-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 2-(1-hydroxyundecan-2-yloxy)benzoate (CID 67066856) is [4-[4-(4-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 2-(1-hydroxyundecan-2-yloxy)benzoate.
What is the SMILES notation for [4-[4-(4-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 2-(1-hydroxyundecan-2-yloxy)benzoate?
The canonical SMILES for [4-[4-(4-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 2-(1-hydroxyundecan-2-yloxy)benzoate is C=CC(=O)OC(CC)CCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccccc3OC(CO)CCCCCCCCC)cc2)cc1.
What is the InChIKey of [4-[4-(4-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 2-(1-hydroxyundecan-2-yloxy)benzoate?
The InChIKey is AZVUWQBTDWNHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50O9/c1-4-7-8-9-10-11-12-16-35(29-41)46-37-19-14-13-18-36(37)40(44)49-34-26-24-33(25-27-34)48-39(43)30-20-22-32(23-21-30)45-28-15-17-31(5-2)47-38(42)6-3/h6,13-14,18-27,31,35,41H,3-5,7-12,15-17,28-29H2,1-2H3.
What are the key properties of [4-[4-(4-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 2-(1-hydroxyundecan-2-yloxy)benzoate?
[4-[4-(4-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 2-(1-hydroxyundecan-2-yloxy)benzoate has a molecular weight of 674.83 g/mol, XLogP of 8.67, 23 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 2-(1-hydroxyundecan-2-yloxy)benzoate is sourced from PubChem (CID 67066856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).