2-[(4-propan-2-yloxycarbonylphenyl)methyl]hex-5-enoic acid

C17H22O4 — CID 134523910

IUPAC2-[(4-propan-2-yloxycarbonylphenyl)methyl]hex-5-enoic acid
SMILESC=CCCC(Cc1ccc(C(=O)OC(C)C)cc1)C(=O)O
InChIInChI=1S/C17H22O4/c1-4-5-6-15(16(18)19)11-13-7-9-14(10-8-13)17(20)21-12(2)3/h4,7-10,12,15H,1,5-6,11H2,2-3H3,(H,18,19)
InChIKeyYOPNKCZEKFXHNL-UHFFFAOYSA-N
MW290.36 g/mol
LogP3.46
Rot. Bonds8

About 2-[(4-propan-2-yloxycarbonylphenyl)methyl]hex-5-enoic acid

2-[(4-propan-2-yloxycarbonylphenyl)methyl]hex-5-enoic acid (PubChem CID 134523910) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is 2-[(4-propan-2-yloxycarbonylphenyl)methyl]hex-5-enoic acid.

Molecular Properties

Compound Name2-[(4-propan-2-yloxycarbonylphenyl)methyl]hex-5-enoic acid
PubChem CID134523910
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name2-[(4-propan-2-yloxycarbonylphenyl)methyl]hex-5-enoic acid
SMILESC=CCCC(Cc1ccc(C(=O)OC(C)C)cc1)C(=O)O
InChIInChI=1S/C17H22O4/c1-4-5-6-15(16(18)19)11-13-7-9-14(10-8-13)17(20)21-12(2)3/h4,7-10,12,15H,1,5-6,11H2,2-3H3,(H,18,19)
InChIKeyYOPNKCZEKFXHNL-UHFFFAOYSA-N
XLogP3.46
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 4-(hex-5-en-2-ylamino)benzoate
CID 104655452
propan-2-yl 4-ethylbenzoate
CID 583760
5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[(4-propan-2-yloxycarbonylphenyl)methyl]pentanoic acid
CID 134524261
propan-2-yl 4-(hydroxymethyl)benzoate
CID 78907782
2-[(4-fluorophenyl)methyl]hept-6-enoic acid
CID 79418629
2-trimethylsilylethyl 2-[[4-(3-propan-2-yloxycarbonyloxypropanoyl)phenyl]methyl]hex-5-enoate
CID 153280637
propan-2-yl 4-(2,6,10-trimethyldodecyl)benzoate
CID 140513479
magnesium;dipropan-2-yl benzene-1,4-dicarboxylate;hydride
CID 174514429
2-[(4-methoxycarbonylphenyl)methyl]-6-oxoheptanoic acid
CID 139771422
propan-2-yl 4-(methylsulfanylmethyl)benzoate
CID 78907964
propan-2-yl 4-(phenoxymethyl)benzoate
CID 55357147
2-[(4-ethoxycarbonylphenyl)methyl]heptanedioic acid
CID 19755648

Frequently Asked Questions

What is the IUPAC name of 2-[(4-propan-2-yloxycarbonylphenyl)methyl]hex-5-enoic acid?
The IUPAC name of 2-[(4-propan-2-yloxycarbonylphenyl)methyl]hex-5-enoic acid (CID 134523910) is 2-[(4-propan-2-yloxycarbonylphenyl)methyl]hex-5-enoic acid.
What is the SMILES notation for 2-[(4-propan-2-yloxycarbonylphenyl)methyl]hex-5-enoic acid?
The canonical SMILES for 2-[(4-propan-2-yloxycarbonylphenyl)methyl]hex-5-enoic acid is C=CCCC(Cc1ccc(C(=O)OC(C)C)cc1)C(=O)O.
What is the InChIKey of 2-[(4-propan-2-yloxycarbonylphenyl)methyl]hex-5-enoic acid?
The InChIKey is YOPNKCZEKFXHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O4/c1-4-5-6-15(16(18)19)11-13-7-9-14(10-8-13)17(20)21-12(2)3/h4,7-10,12,15H,1,5-6,11H2,2-3H3,(H,18,19).
What are the key properties of 2-[(4-propan-2-yloxycarbonylphenyl)methyl]hex-5-enoic acid?
2-[(4-propan-2-yloxycarbonylphenyl)methyl]hex-5-enoic acid has a molecular weight of 290.36 g/mol, XLogP of 3.46, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-propan-2-yloxycarbonylphenyl)methyl]hex-5-enoic acid is sourced from PubChem (CID 134523910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).