[4-[(3S,5R,7R,9R)-3,5,7,9-tetramethylundecanoyl]oxyphenyl] 4-(4-octoxyphenyl)benzoate

C42H58O5 — CID 102426863

IUPAC[4-[(3S,5R,7R,9R)-3,5,7,9-tetramethylundecanoyl]oxyphenyl] 4-(4-octoxyphenyl)benzoate
SMILESCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(OC(=O)C[C@@H](C)C[C@H](C)C[C@H](C)C[C@H](C)CC)cc3)cc2)cc1
InChIInChI=1S/C42H58O5/c1-7-9-10-11-12-13-26-45-38-20-18-36(19-21-38)35-14-16-37(17-15-35)42(44)47-40-24-22-39(23-25-40)46-41(43)30-34(6)29-33(5)28-32(4)27-31(3)8-2/h14-25,31-34H,7-13,26-30H2,1-6H3/t31-,32-,33-,34+/m1/s1
InChIKeyPPABSTCUQFCLSG-PZMYXVABSA-N
MW642.92 g/mol
LogP11.73
Rot. Bonds21

About [4-[(3S,5R,7R,9R)-3,5,7,9-tetramethylundecanoyl]oxyphenyl] 4-(4-octoxyphenyl)benzoate

[4-[(3S,5R,7R,9R)-3,5,7,9-tetramethylundecanoyl]oxyphenyl] 4-(4-octoxyphenyl)benzoate (PubChem CID 102426863) has the molecular formula C42H58O5 and a molecular weight of 642.92 g/mol. Its IUPAC name is [4-[(3S,5R,7R,9R)-3,5,7,9-tetramethylundecanoyl]oxyphenyl] 4-(4-octoxyphenyl)benzoate.

Molecular Properties

Compound Name[4-[(3S,5R,7R,9R)-3,5,7,9-tetramethylundecanoyl]oxyphenyl] 4-(4-octoxyphenyl)benzoate
PubChem CID102426863
Molecular FormulaC42H58O5
Molecular Weight642.92 g/mol
Exact Mass642.43
IUPAC Name[4-[(3S,5R,7R,9R)-3,5,7,9-tetramethylundecanoyl]oxyphenyl] 4-(4-octoxyphenyl)benzoate
SMILESCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(OC(=O)C[C@@H](C)C[C@H](C)C[C@H](C)C[C@H](C)CC)cc3)cc2)cc1
InChIInChI=1S/C42H58O5/c1-7-9-10-11-12-13-26-45-38-20-18-36(19-21-38)35-14-16-37(17-15-35)42(44)47-40-24-22-39(23-25-40)46-41(43)30-34(6)29-33(5)28-32(4)27-31(3)8-2/h14-25,31-34H,7-13,26-30H2,1-6H3/t31-,32-,33-,34+/m1/s1
InChIKeyPPABSTCUQFCLSG-PZMYXVABSA-N
XLogP11.73
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.92
LogP ≤ 511.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[(3S,5R,7R,9R)-3,5,7,9-tetramethylundecanoyl]oxyphenyl] 4-(4-octoxyphenyl)benzoate with MolForge

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Related Compounds

2-methylbutyl 4-[4-(4-octoxybenzoyl)oxyphenyl]benzoate
CID 15752010
[4-(4-pentoxyphenyl)phenyl] 4-(3-methylpentoxy)benzoate
CID 20805392
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528
(4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 23172652
(4-heptoxyphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate
CID 619719
[4-(4-hexylphenyl)phenyl] 4-hexoxybenzoate
CID 54172347
(4-hexylphenyl) 4-(4-pentoxyphenyl)benzoate
CID 54206041
[4-[2-(4-heptoxyphenyl)pyrimidin-5-yl]phenyl] 3-methylpentanoate
CID 19866201
[4-[3-(2-methylbutoxy)-3-oxopropyl]phenyl] 4-(4-decoxyphenyl)benzoate
CID 70427307
[4-[1-(2-methylbutoxy)-1-oxopropan-2-yl]phenyl] 4-(4-octoxyphenyl)benzoate
CID 19863196
2-methylbutyl 4-(4-decoxyphenyl)benzoate
CID 86030946

Frequently Asked Questions

What is the IUPAC name of [4-[(3S,5R,7R,9R)-3,5,7,9-tetramethylundecanoyl]oxyphenyl] 4-(4-octoxyphenyl)benzoate?
The IUPAC name of [4-[(3S,5R,7R,9R)-3,5,7,9-tetramethylundecanoyl]oxyphenyl] 4-(4-octoxyphenyl)benzoate (CID 102426863) is [4-[(3S,5R,7R,9R)-3,5,7,9-tetramethylundecanoyl]oxyphenyl] 4-(4-octoxyphenyl)benzoate.
What is the SMILES notation for [4-[(3S,5R,7R,9R)-3,5,7,9-tetramethylundecanoyl]oxyphenyl] 4-(4-octoxyphenyl)benzoate?
The canonical SMILES for [4-[(3S,5R,7R,9R)-3,5,7,9-tetramethylundecanoyl]oxyphenyl] 4-(4-octoxyphenyl)benzoate is CCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(OC(=O)C[C@@H](C)C[C@H](C)C[C@H](C)C[C@H](C)CC)cc3)cc2)cc1.
What is the InChIKey of [4-[(3S,5R,7R,9R)-3,5,7,9-tetramethylundecanoyl]oxyphenyl] 4-(4-octoxyphenyl)benzoate?
The InChIKey is PPABSTCUQFCLSG-PZMYXVABSA-N. The full InChI is InChI=1S/C42H58O5/c1-7-9-10-11-12-13-26-45-38-20-18-36(19-21-38)35-14-16-37(17-15-35)42(44)47-40-24-22-39(23-25-40)46-41(43)30-34(6)29-33(5)28-32(4)27-31(3)8-2/h14-25,31-34H,7-13,26-30H2,1-6H3/t31-,32-,33-,34+/m1/s1.
What are the key properties of [4-[(3S,5R,7R,9R)-3,5,7,9-tetramethylundecanoyl]oxyphenyl] 4-(4-octoxyphenyl)benzoate?
[4-[(3S,5R,7R,9R)-3,5,7,9-tetramethylundecanoyl]oxyphenyl] 4-(4-octoxyphenyl)benzoate has a molecular weight of 642.92 g/mol, XLogP of 11.73, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3S,5R,7R,9R)-3,5,7,9-tetramethylundecanoyl]oxyphenyl] 4-(4-octoxyphenyl)benzoate is sourced from PubChem (CID 102426863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).