[(2S)-2-methylbutyl] 4-[4-(3-pentylcyclobutanecarbonyl)oxyphenyl]benzoate

C28H36O4 — CID 14548846

IUPAC[(2S)-2-methylbutyl] 4-[4-(3-pentylcyclobutanecarbonyl)oxyphenyl]benzoate
SMILESCCCCCC1CC(C(=O)Oc2ccc(-c3ccc(C(=O)OC[C@@H](C)CC)cc3)cc2)C1
InChIInChI=1S/C28H36O4/c1-4-6-7-8-21-17-25(18-21)28(30)32-26-15-13-23(14-16-26)22-9-11-24(12-10-22)27(29)31-19-20(3)5-2/h9-16,20-21,25H,4-8,17-19H2,1-3H3/t20-,21?,25?/m0/s1
InChIKeyMJYPJFPSFYZYQG-LQAIBEDLSA-N
MW436.59 g/mol
LogP7.07
Rot. Bonds11

About [(2S)-2-methylbutyl] 4-[4-(3-pentylcyclobutanecarbonyl)oxyphenyl]benzoate

[(2S)-2-methylbutyl] 4-[4-(3-pentylcyclobutanecarbonyl)oxyphenyl]benzoate (PubChem CID 14548846) has the molecular formula C28H36O4 and a molecular weight of 436.59 g/mol. Its IUPAC name is [(2S)-2-methylbutyl] 4-[4-(3-pentylcyclobutanecarbonyl)oxyphenyl]benzoate.

Molecular Properties

Compound Name[(2S)-2-methylbutyl] 4-[4-(3-pentylcyclobutanecarbonyl)oxyphenyl]benzoate
PubChem CID14548846
Molecular FormulaC28H36O4
Molecular Weight436.59 g/mol
Exact Mass436.26
IUPAC Name[(2S)-2-methylbutyl] 4-[4-(3-pentylcyclobutanecarbonyl)oxyphenyl]benzoate
SMILESCCCCCC1CC(C(=O)Oc2ccc(-c3ccc(C(=O)OC[C@@H](C)CC)cc3)cc2)C1
InChIInChI=1S/C28H36O4/c1-4-6-7-8-21-17-25(18-21)28(30)32-26-15-13-23(14-16-26)22-9-11-24(12-10-22)27(29)31-19-20(3)5-2/h9-16,20-21,25H,4-8,17-19H2,1-3H3/t20-,21?,25?/m0/s1
InChIKeyMJYPJFPSFYZYQG-LQAIBEDLSA-N
XLogP7.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.59
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[(2S)-2-methylbutoxy]carbonylphenyl] 4-[4-[(3-pentylcyclobutyl)methoxy]phenyl]benzoate
CID 14548862
[(2S)-2-methylbutyl] 4-[4-(4-methoxycyclohexanecarbonyl)oxyphenyl]benzoate
CID 70387000
2-methylbutyl 4-(4-nonanoyloxyphenyl)benzoate
CID 14007901
2-methylbutyl 4-(4-decoxyphenyl)benzoate
CID 86030946
[4-[4-(2-methylbutoxycarbonyl)phenyl]phenyl] 4-heptadecylbenzoate
CID 54088014
2-methylbutyl 4-[4-(4-octoxybenzoyl)oxyphenyl]benzoate
CID 15752010
2-methylbutyl 4-(4-octylphenyl)benzoate
CID 2851943
octyl 4-(4-pentylcyclohexanecarbonyl)oxybenzoate
CID 139725405
[(2S)-2-methylbutyl] 4-[4-[4-[4-[4-[4-[4-[(2S)-2-methylbutoxy]carbonylphenyl]phenoxy]carbonylphenoxy]butoxy]benzoyl]oxyphenyl]benzoate
CID 101015406
[4-[2-(4-pentylcyclohexyl)ethyl]phenyl] 4-[4-(2-methylbutyl)phenyl]benzoate
CID 67912833
[4-(2-methylbutoxycarbonyl)phenyl] 4-dodecanoyloxybenzoate
CID 70428869
1-O-butyl 4-O-[4-[4-(2-methylbutoxy)phenyl]phenyl] cyclohexane-1,4-dicarboxylate
CID 14716777

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-methylbutyl] 4-[4-(3-pentylcyclobutanecarbonyl)oxyphenyl]benzoate?
The IUPAC name of [(2S)-2-methylbutyl] 4-[4-(3-pentylcyclobutanecarbonyl)oxyphenyl]benzoate (CID 14548846) is [(2S)-2-methylbutyl] 4-[4-(3-pentylcyclobutanecarbonyl)oxyphenyl]benzoate.
What is the SMILES notation for [(2S)-2-methylbutyl] 4-[4-(3-pentylcyclobutanecarbonyl)oxyphenyl]benzoate?
The canonical SMILES for [(2S)-2-methylbutyl] 4-[4-(3-pentylcyclobutanecarbonyl)oxyphenyl]benzoate is CCCCCC1CC(C(=O)Oc2ccc(-c3ccc(C(=O)OC[C@@H](C)CC)cc3)cc2)C1.
What is the InChIKey of [(2S)-2-methylbutyl] 4-[4-(3-pentylcyclobutanecarbonyl)oxyphenyl]benzoate?
The InChIKey is MJYPJFPSFYZYQG-LQAIBEDLSA-N. The full InChI is InChI=1S/C28H36O4/c1-4-6-7-8-21-17-25(18-21)28(30)32-26-15-13-23(14-16-26)22-9-11-24(12-10-22)27(29)31-19-20(3)5-2/h9-16,20-21,25H,4-8,17-19H2,1-3H3/t20-,21?,25?/m0/s1.
What are the key properties of [(2S)-2-methylbutyl] 4-[4-(3-pentylcyclobutanecarbonyl)oxyphenyl]benzoate?
[(2S)-2-methylbutyl] 4-[4-(3-pentylcyclobutanecarbonyl)oxyphenyl]benzoate has a molecular weight of 436.59 g/mol, XLogP of 7.07, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-methylbutyl] 4-[4-(3-pentylcyclobutanecarbonyl)oxyphenyl]benzoate is sourced from PubChem (CID 14548846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).