2-butan-2-yloxycarbonyl-5-(3-chlorophenyl)pentanoic acid

C16H21ClO4 — CID 70549431

IUPAC2-butan-2-yloxycarbonyl-5-(3-chlorophenyl)pentanoic acid
SMILESCCC(C)OC(=O)C(CCCc1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C16H21ClO4/c1-3-11(2)21-16(20)14(15(18)19)9-5-7-12-6-4-8-13(17)10-12/h4,6,8,10-11,14H,3,5,7,9H2,1-2H3,(H,18,19)
InChIKeyJVTCGNGUTOADAQ-UHFFFAOYSA-N
MW312.79 g/mol
LogP3.71
Rot. Bonds8

About 2-butan-2-yloxycarbonyl-5-(3-chlorophenyl)pentanoic acid

2-butan-2-yloxycarbonyl-5-(3-chlorophenyl)pentanoic acid (PubChem CID 70549431) has the molecular formula C16H21ClO4 and a molecular weight of 312.79 g/mol. Its IUPAC name is 2-butan-2-yloxycarbonyl-5-(3-chlorophenyl)pentanoic acid.

Molecular Properties

Compound Name2-butan-2-yloxycarbonyl-5-(3-chlorophenyl)pentanoic acid
PubChem CID70549431
Molecular FormulaC16H21ClO4
Molecular Weight312.79 g/mol
Exact Mass312.11
IUPAC Name2-butan-2-yloxycarbonyl-5-(3-chlorophenyl)pentanoic acid
SMILESCCC(C)OC(=O)C(CCCc1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C16H21ClO4/c1-3-11(2)21-16(20)14(15(18)19)9-5-7-12-6-4-8-13(17)10-12/h4,6,8,10-11,14H,3,5,7,9H2,1-2H3,(H,18,19)
InChIKeyJVTCGNGUTOADAQ-UHFFFAOYSA-N
XLogP3.71
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.79
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

5-(3-chlorophenyl)-2-ethoxycarbonylpentanoic acid
CID 54177439
2-butan-2-yloxycarbonyl-7-phenylheptanoic acid
CID 70548779
4-(3-chlorophenyl)-2-ethylbutanoic acid
CID 158851266
2-butan-2-yloxycarbonyl-5-(2-fluorophenyl)pentanoic acid
CID 70551445
diethyl 2-[2-(3-chlorophenyl)ethyl]propanedioate
CID 14711442
2-butan-2-yloxycarbonyl-6-phenoxyhexanoic acid
CID 70556518
1-chloro-3-(3-methylpentyl)benzene
CID 57308391
2-(aminomethyl)-7-(3-chlorophenyl)-5-ethylheptanoic acid
CID 69269987
methyl 5-(3-chlorophenyl)-2-[(E)-hydroxyiminomethyl]pentanoate
CID 139477487
(2S)-2-[3-(3-chlorophenyl)propoxycarbonylamino]-4-methylpentanoic acid
CID 166169841
1-(3-chlorophenyl)-6-methylheptan-4-ol
CID 141283278
6-(3-chlorophenyl)hexan-3-one
CID 64520537

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yloxycarbonyl-5-(3-chlorophenyl)pentanoic acid?
The IUPAC name of 2-butan-2-yloxycarbonyl-5-(3-chlorophenyl)pentanoic acid (CID 70549431) is 2-butan-2-yloxycarbonyl-5-(3-chlorophenyl)pentanoic acid.
What is the SMILES notation for 2-butan-2-yloxycarbonyl-5-(3-chlorophenyl)pentanoic acid?
The canonical SMILES for 2-butan-2-yloxycarbonyl-5-(3-chlorophenyl)pentanoic acid is CCC(C)OC(=O)C(CCCc1cccc(Cl)c1)C(=O)O.
What is the InChIKey of 2-butan-2-yloxycarbonyl-5-(3-chlorophenyl)pentanoic acid?
The InChIKey is JVTCGNGUTOADAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClO4/c1-3-11(2)21-16(20)14(15(18)19)9-5-7-12-6-4-8-13(17)10-12/h4,6,8,10-11,14H,3,5,7,9H2,1-2H3,(H,18,19).
What are the key properties of 2-butan-2-yloxycarbonyl-5-(3-chlorophenyl)pentanoic acid?
2-butan-2-yloxycarbonyl-5-(3-chlorophenyl)pentanoic acid has a molecular weight of 312.79 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yloxycarbonyl-5-(3-chlorophenyl)pentanoic acid is sourced from PubChem (CID 70549431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).