2-methylbutyl 4-(4-nonanoyloxyphenyl)benzoate

C27H36O4 — CID 14007901

IUPAC2-methylbutyl 4-(4-nonanoyloxyphenyl)benzoate
SMILESCCCCCCCCC(=O)Oc1ccc(-c2ccc(C(=O)OCC(C)CC)cc2)cc1
InChIInChI=1S/C27H36O4/c1-4-6-7-8-9-10-11-26(28)31-25-18-16-23(17-19-25)22-12-14-24(15-13-22)27(29)30-20-21(3)5-2/h12-19,21H,4-11,20H2,1-3H3
InChIKeyLYLGVWADHOLMDH-UHFFFAOYSA-N
MW424.58 g/mol
LogP7.21
Rot. Bonds13

About 2-methylbutyl 4-(4-nonanoyloxyphenyl)benzoate

2-methylbutyl 4-(4-nonanoyloxyphenyl)benzoate (PubChem CID 14007901) has the molecular formula C27H36O4 and a molecular weight of 424.58 g/mol. Its IUPAC name is 2-methylbutyl 4-(4-nonanoyloxyphenyl)benzoate.

Molecular Properties

Compound Name2-methylbutyl 4-(4-nonanoyloxyphenyl)benzoate
PubChem CID14007901
Molecular FormulaC27H36O4
Molecular Weight424.58 g/mol
Exact Mass424.26
IUPAC Name2-methylbutyl 4-(4-nonanoyloxyphenyl)benzoate
SMILESCCCCCCCCC(=O)Oc1ccc(-c2ccc(C(=O)OCC(C)CC)cc2)cc1
InChIInChI=1S/C27H36O4/c1-4-6-7-8-9-10-11-26(28)31-25-18-16-23(17-19-25)22-12-14-24(15-13-22)27(29)30-20-21(3)5-2/h12-19,21H,4-11,20H2,1-3H3
InChIKeyLYLGVWADHOLMDH-UHFFFAOYSA-N
XLogP7.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.58
LogP ≤ 57.21
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-(2-methylbutoxycarbonyl)phenyl] 4-dodecanoyloxybenzoate
CID 70428869
(2-chloro-3-methylpentyl) 4-(4-tridecanoyloxyphenyl)benzoate
CID 14007861
(2-chloro-3-methylbutyl) 4-(4-tetradecanoyloxyphenyl)benzoate
CID 14007875
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
[4-[(2S)-2-methylbutoxy]carbonylphenyl] 4-oct-7-enoyloxybenzoate
CID 100918987
octan-2-yl 4-(4-undecanoyloxyphenyl)benzoate
CID 54277193
octan-2-yl 4-(4-octanoyloxyphenyl)benzoate
CID 54442503
octan-2-yl 4-(4-decanoyloxyphenyl)benzoate
CID 54556233
2-methylbutyl 4-(4-octylphenyl)benzoate
CID 2851943
[4-(4-octanoyloxyphenyl)phenyl] octanoate
CID 100963923

Frequently Asked Questions

What is the IUPAC name of 2-methylbutyl 4-(4-nonanoyloxyphenyl)benzoate?
The IUPAC name of 2-methylbutyl 4-(4-nonanoyloxyphenyl)benzoate (CID 14007901) is 2-methylbutyl 4-(4-nonanoyloxyphenyl)benzoate.
What is the SMILES notation for 2-methylbutyl 4-(4-nonanoyloxyphenyl)benzoate?
The canonical SMILES for 2-methylbutyl 4-(4-nonanoyloxyphenyl)benzoate is CCCCCCCCC(=O)Oc1ccc(-c2ccc(C(=O)OCC(C)CC)cc2)cc1.
What is the InChIKey of 2-methylbutyl 4-(4-nonanoyloxyphenyl)benzoate?
The InChIKey is LYLGVWADHOLMDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O4/c1-4-6-7-8-9-10-11-26(28)31-25-18-16-23(17-19-25)22-12-14-24(15-13-22)27(29)30-20-21(3)5-2/h12-19,21H,4-11,20H2,1-3H3.
What are the key properties of 2-methylbutyl 4-(4-nonanoyloxyphenyl)benzoate?
2-methylbutyl 4-(4-nonanoyloxyphenyl)benzoate has a molecular weight of 424.58 g/mol, XLogP of 7.21, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutyl 4-(4-nonanoyloxyphenyl)benzoate is sourced from PubChem (CID 14007901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).