2-methylbutyl 4-phenylbenzoate;4-prop-2-enoxybenzoic acid

C28H30O5 — CID 67724824

IUPAC2-methylbutyl 4-phenylbenzoate;4-prop-2-enoxybenzoic acid
SMILESC=CCOc1ccc(C(=O)O)cc1.CCC(C)COC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C18H20O2.C10H10O3/c1-3-14(2)13-20-18(19)17-11-9-16(10-12-17)15-7-5-4-6-8-15;1-2-7-13-9-5-3-8(4-6-9)10(11)12/h4-12,14H,3,13H2,1-2H3;2-6H,1,7H2,(H,11,12)
InChIKeyWLPPJYLKDSEODU-UHFFFAOYSA-N
MW446.54 g/mol
LogP6.51
Rot. Bonds9

About 2-methylbutyl 4-phenylbenzoate;4-prop-2-enoxybenzoic acid

2-methylbutyl 4-phenylbenzoate;4-prop-2-enoxybenzoic acid (PubChem CID 67724824) has the molecular formula C28H30O5 and a molecular weight of 446.54 g/mol. Its IUPAC name is 2-methylbutyl 4-phenylbenzoate;4-prop-2-enoxybenzoic acid.

Molecular Properties

Compound Name2-methylbutyl 4-phenylbenzoate;4-prop-2-enoxybenzoic acid
PubChem CID67724824
Molecular FormulaC28H30O5
Molecular Weight446.54 g/mol
Exact Mass446.21
IUPAC Name2-methylbutyl 4-phenylbenzoate;4-prop-2-enoxybenzoic acid
SMILESC=CCOc1ccc(C(=O)O)cc1.CCC(C)COC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C18H20O2.C10H10O3/c1-3-14(2)13-20-18(19)17-11-9-16(10-12-17)15-7-5-4-6-8-15;1-2-7-13-9-5-3-8(4-6-9)10(11)12/h4-12,14H,3,13H2,1-2H3;2-6H,1,7H2,(H,11,12)
InChIKeyWLPPJYLKDSEODU-UHFFFAOYSA-N
XLogP6.51
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.54
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methylbutyl 4-[4-[4-(4-prop-2-enoxyphenyl)benzoyl]oxyphenyl]benzoate
CID 19853401
[(2S)-2-methylbutyl] 4-[4-[4-[4-[4-[4-[4-[(2S)-2-methylbutoxy]carbonylphenyl]phenoxy]carbonylphenoxy]butoxy]benzoyl]oxyphenyl]benzoate
CID 101015406
benzene;4-prop-2-enoxybenzoic acid
CID 174857047
2-methylbutyl 4-(4-decoxyphenyl)benzoate
CID 86030946
2-methylbutyl 4-[4-(4-octoxybenzoyl)oxyphenyl]benzoate
CID 15752010
methyl 4-[4-(2-methylbutoxy)phenyl]benzoate
CID 14323845
methyl 4-(4-prop-2-enoxyphenyl)benzoate
CID 22625454
[4-(4-cyanophenyl)phenyl] 4-(3-benzoyloxy-2-methylpropoxy)benzoate
CID 59271093
(1-oxo-1-phenylpropan-2-yl) 4-prop-2-enoxybenzoate
CID 55569795
4-O-[4-[(2S)-2-methylbutoxy]carbonylphenyl] 1-O-undec-10-enyl benzene-1,4-dicarboxylate
CID 101036368
[4-[4-[(2S)-2-methylbutoxy]phenyl]phenyl] 4-hex-5-enoxybenzoate
CID 175207098
2-methylbutyl 4-dimethylsilylbenzoate
CID 123524005

Frequently Asked Questions

What is the IUPAC name of 2-methylbutyl 4-phenylbenzoate;4-prop-2-enoxybenzoic acid?
The IUPAC name of 2-methylbutyl 4-phenylbenzoate;4-prop-2-enoxybenzoic acid (CID 67724824) is 2-methylbutyl 4-phenylbenzoate;4-prop-2-enoxybenzoic acid.
What is the SMILES notation for 2-methylbutyl 4-phenylbenzoate;4-prop-2-enoxybenzoic acid?
The canonical SMILES for 2-methylbutyl 4-phenylbenzoate;4-prop-2-enoxybenzoic acid is C=CCOc1ccc(C(=O)O)cc1.CCC(C)COC(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-methylbutyl 4-phenylbenzoate;4-prop-2-enoxybenzoic acid?
The InChIKey is WLPPJYLKDSEODU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O2.C10H10O3/c1-3-14(2)13-20-18(19)17-11-9-16(10-12-17)15-7-5-4-6-8-15;1-2-7-13-9-5-3-8(4-6-9)10(11)12/h4-12,14H,3,13H2,1-2H3;2-6H,1,7H2,(H,11,12).
What are the key properties of 2-methylbutyl 4-phenylbenzoate;4-prop-2-enoxybenzoic acid?
2-methylbutyl 4-phenylbenzoate;4-prop-2-enoxybenzoic acid has a molecular weight of 446.54 g/mol, XLogP of 6.51, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutyl 4-phenylbenzoate;4-prop-2-enoxybenzoic acid is sourced from PubChem (CID 67724824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).