[4-[1-[1-(2-methylbutoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-undec-10-enoxyphenyl)benzoate

C42H52O9 — CID 102468863

IUPAC[4-[1-[1-(2-methylbutoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-undec-10-enoxyphenyl)benzoate
SMILESC=CCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OC(C)C(=O)OC(C)C(=O)OCC(C)CC)cc3)cc2)cc1
InChIInChI=1S/C42H52O9/c1-6-8-9-10-11-12-13-14-15-28-47-37-24-20-34(21-25-37)33-16-18-35(19-17-33)42(46)51-38-26-22-36(23-27-38)41(45)50-32(5)40(44)49-31(4)39(43)48-29-30(3)7-2/h6,16-27,30-32H,1,7-15,28-29H2,2-5H3
InChIKeyVHANZBOKXXYVDF-UHFFFAOYSA-N
MW700.87 g/mol
LogP9.32
Rot. Bonds22

About [4-[1-[1-(2-methylbutoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-undec-10-enoxyphenyl)benzoate

[4-[1-[1-(2-methylbutoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-undec-10-enoxyphenyl)benzoate (PubChem CID 102468863) has the molecular formula C42H52O9 and a molecular weight of 700.87 g/mol. Its IUPAC name is [4-[1-[1-(2-methylbutoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-undec-10-enoxyphenyl)benzoate.

Molecular Properties

Compound Name[4-[1-[1-(2-methylbutoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-undec-10-enoxyphenyl)benzoate
PubChem CID102468863
Molecular FormulaC42H52O9
Molecular Weight700.87 g/mol
Exact Mass700.36
IUPAC Name[4-[1-[1-(2-methylbutoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-undec-10-enoxyphenyl)benzoate
SMILESC=CCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OC(C)C(=O)OC(C)C(=O)OCC(C)CC)cc3)cc2)cc1
InChIInChI=1S/C42H52O9/c1-6-8-9-10-11-12-13-14-15-28-47-37-24-20-34(21-25-37)33-16-18-35(19-17-33)42(46)51-38-26-22-36(23-27-38)41(45)50-32(5)40(44)49-31(4)39(43)48-29-30(3)7-2/h6,16-27,30-32H,1,7-15,28-29H2,2-5H3
InChIKeyVHANZBOKXXYVDF-UHFFFAOYSA-N
XLogP9.32
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.87
LogP ≤ 59.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-[1-[1-[1-[1-(2-methylbutoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-pentoxyphenyl)benzoate
CID 102071880
[4-[4-(2-methylbutoxy)phenyl]phenyl] 4-dec-9-enoxybenzoate
CID 67948265
(4-non-8-enoxyphenyl) 4-[4-(2-methylbutoxy)phenyl]benzoate
CID 67948267
[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-[4-[(2S)-2-methylbutoxy]phenyl]phenyl] 4-hex-5-enoxybenzoate
CID 175207098
[4-(4-methylhexoxy)phenyl] 4-(4-hex-5-enoxyphenyl)benzoate
CID 67948224
[4-[(4S)-4-methylhexoxy]phenyl] 4-(4-hex-5-enoxyphenyl)benzoate
CID 54538599
[4-[(4S)-4-methylhexoxy]phenyl] 4-oct-7-enoxybenzoate
CID 54023445
(4-oct-7-enoxyphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate
CID 67948737
[4-[1-(1-hexoxy-1-oxopropan-2-yl)oxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-pentoxyphenyl)benzoate
CID 102071878

Frequently Asked Questions

What is the IUPAC name of [4-[1-[1-(2-methylbutoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-undec-10-enoxyphenyl)benzoate?
The IUPAC name of [4-[1-[1-(2-methylbutoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-undec-10-enoxyphenyl)benzoate (CID 102468863) is [4-[1-[1-(2-methylbutoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-undec-10-enoxyphenyl)benzoate.
What is the SMILES notation for [4-[1-[1-(2-methylbutoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-undec-10-enoxyphenyl)benzoate?
The canonical SMILES for [4-[1-[1-(2-methylbutoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-undec-10-enoxyphenyl)benzoate is C=CCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OC(C)C(=O)OC(C)C(=O)OCC(C)CC)cc3)cc2)cc1.
What is the InChIKey of [4-[1-[1-(2-methylbutoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-undec-10-enoxyphenyl)benzoate?
The InChIKey is VHANZBOKXXYVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H52O9/c1-6-8-9-10-11-12-13-14-15-28-47-37-24-20-34(21-25-37)33-16-18-35(19-17-33)42(46)51-38-26-22-36(23-27-38)41(45)50-32(5)40(44)49-31(4)39(43)48-29-30(3)7-2/h6,16-27,30-32H,1,7-15,28-29H2,2-5H3.
What are the key properties of [4-[1-[1-(2-methylbutoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-undec-10-enoxyphenyl)benzoate?
[4-[1-[1-(2-methylbutoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-undec-10-enoxyphenyl)benzoate has a molecular weight of 700.87 g/mol, XLogP of 9.32, 22 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[1-(2-methylbutoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-undec-10-enoxyphenyl)benzoate is sourced from PubChem (CID 102468863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).