[4-(2-methylbutoxycarbonyl)phenyl] 4-[12-[3-acetyloxy-2-(acetyloxymethyl)-2-methylpropanoyl]oxydodecoxy]benzoate

C40H56O11 — CID 14365099

IUPAC[4-(2-methylbutoxycarbonyl)phenyl] 4-[12-[3-acetyloxy-2-(acetyloxymethyl)-2-methylpropanoyl]oxydodecoxy]benzoate
SMILESCCC(C)COC(=O)c1ccc(OC(=O)c2ccc(OCCCCCCCCCCCCOC(=O)C(C)(COC(C)=O)COC(C)=O)cc2)cc1
InChIInChI=1S/C40H56O11/c1-6-30(2)27-48-37(43)33-19-23-36(24-20-33)51-38(44)34-17-21-35(22-18-34)46-25-15-13-11-9-7-8-10-12-14-16-26-47-39(45)40(5,28-49-31(3)41)29-50-32(4)42/h17-24,30H,6-16,25-29H2,1-5H3
InChIKeyYYCHXTOITBXPJL-UHFFFAOYSA-N
MW712.88 g/mol
LogP8.06
Rot. Bonds25

About [4-(2-methylbutoxycarbonyl)phenyl] 4-[12-[3-acetyloxy-2-(acetyloxymethyl)-2-methylpropanoyl]oxydodecoxy]benzoate

[4-(2-methylbutoxycarbonyl)phenyl] 4-[12-[3-acetyloxy-2-(acetyloxymethyl)-2-methylpropanoyl]oxydodecoxy]benzoate (PubChem CID 14365099) has the molecular formula C40H56O11 and a molecular weight of 712.88 g/mol. Its IUPAC name is [4-(2-methylbutoxycarbonyl)phenyl] 4-[12-[3-acetyloxy-2-(acetyloxymethyl)-2-methylpropanoyl]oxydodecoxy]benzoate.

Molecular Properties

Compound Name[4-(2-methylbutoxycarbonyl)phenyl] 4-[12-[3-acetyloxy-2-(acetyloxymethyl)-2-methylpropanoyl]oxydodecoxy]benzoate
PubChem CID14365099
Molecular FormulaC40H56O11
Molecular Weight712.88 g/mol
Exact Mass712.38
IUPAC Name[4-(2-methylbutoxycarbonyl)phenyl] 4-[12-[3-acetyloxy-2-(acetyloxymethyl)-2-methylpropanoyl]oxydodecoxy]benzoate
SMILESCCC(C)COC(=O)c1ccc(OC(=O)c2ccc(OCCCCCCCCCCCCOC(=O)C(C)(COC(C)=O)COC(C)=O)cc2)cc1
InChIInChI=1S/C40H56O11/c1-6-30(2)27-48-37(43)33-19-23-36(24-20-33)51-38(44)34-17-21-35(22-18-34)46-25-15-13-11-9-7-8-10-12-14-16-26-47-39(45)40(5,28-49-31(3)41)29-50-32(4)42/h17-24,30H,6-16,25-29H2,1-5H3
InChIKeyYYCHXTOITBXPJL-UHFFFAOYSA-N
XLogP8.06
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds25
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500712.88
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-methylbutyl] 4-[4-[4-[4-[4-[4-[4-[(2S)-2-methylbutoxy]carbonylphenyl]phenoxy]carbonylphenoxy]butoxy]benzoyl]oxyphenyl]benzoate
CID 101015406
2-methylbutyl 4-[4-(4-octoxybenzoyl)oxyphenyl]benzoate
CID 15752010
2-methylbutyl 4-(4-decoxyphenyl)benzoate
CID 86030946
[4-(fluoromethoxycarbonyl)phenyl] 4-(9-methylundecoxy)benzoate
CID 162086400
4-O-[4-[(2S)-2-methylbutoxy]carbonylphenyl] 1-O-undec-10-enyl benzene-1,4-dicarboxylate
CID 101036368
[4-(2,6-dimethylheptoxycarbonyl)phenyl] 4-undecoxybenzoate
CID 14250991
[(2S)-2-methylbutyl] 4-[2-(4-octoxyphenyl)ethynyl]benzoate
CID 102437385
[4-[6-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyhexoxycarbonyl]phenyl] 4-dodecoxybenzoate
CID 101359689
[4-[1-(2-methylbutoxy)-1-oxopropan-2-yl]phenyl] 4-(4-octoxyphenyl)benzoate
CID 19863196
[4-(2-chloro-3-methylpentoxy)carbonylphenyl] 4-(12-bromododecoxy)benzoate
CID 14419468
[4-[4-[1-(2-methylbutoxy)-1-oxopropan-2-yl]oxyphenyl]phenyl] 4-decoxybenzoate
CID 101003152
[(2S)-2-methylbutyl] 3-chloro-4-(4-hexoxybenzoyl)oxybenzoate
CID 14533580

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylbutoxycarbonyl)phenyl] 4-[12-[3-acetyloxy-2-(acetyloxymethyl)-2-methylpropanoyl]oxydodecoxy]benzoate?
The IUPAC name of [4-(2-methylbutoxycarbonyl)phenyl] 4-[12-[3-acetyloxy-2-(acetyloxymethyl)-2-methylpropanoyl]oxydodecoxy]benzoate (CID 14365099) is [4-(2-methylbutoxycarbonyl)phenyl] 4-[12-[3-acetyloxy-2-(acetyloxymethyl)-2-methylpropanoyl]oxydodecoxy]benzoate.
What is the SMILES notation for [4-(2-methylbutoxycarbonyl)phenyl] 4-[12-[3-acetyloxy-2-(acetyloxymethyl)-2-methylpropanoyl]oxydodecoxy]benzoate?
The canonical SMILES for [4-(2-methylbutoxycarbonyl)phenyl] 4-[12-[3-acetyloxy-2-(acetyloxymethyl)-2-methylpropanoyl]oxydodecoxy]benzoate is CCC(C)COC(=O)c1ccc(OC(=O)c2ccc(OCCCCCCCCCCCCOC(=O)C(C)(COC(C)=O)COC(C)=O)cc2)cc1.
What is the InChIKey of [4-(2-methylbutoxycarbonyl)phenyl] 4-[12-[3-acetyloxy-2-(acetyloxymethyl)-2-methylpropanoyl]oxydodecoxy]benzoate?
The InChIKey is YYCHXTOITBXPJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H56O11/c1-6-30(2)27-48-37(43)33-19-23-36(24-20-33)51-38(44)34-17-21-35(22-18-34)46-25-15-13-11-9-7-8-10-12-14-16-26-47-39(45)40(5,28-49-31(3)41)29-50-32(4)42/h17-24,30H,6-16,25-29H2,1-5H3.
What are the key properties of [4-(2-methylbutoxycarbonyl)phenyl] 4-[12-[3-acetyloxy-2-(acetyloxymethyl)-2-methylpropanoyl]oxydodecoxy]benzoate?
[4-(2-methylbutoxycarbonyl)phenyl] 4-[12-[3-acetyloxy-2-(acetyloxymethyl)-2-methylpropanoyl]oxydodecoxy]benzoate has a molecular weight of 712.88 g/mol, XLogP of 8.06, 25 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylbutoxycarbonyl)phenyl] 4-[12-[3-acetyloxy-2-(acetyloxymethyl)-2-methylpropanoyl]oxydodecoxy]benzoate is sourced from PubChem (CID 14365099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).