[3-(2-methylpropyl)phenyl] 5-acetamidopentanoate

C17H25NO3 — CID 90980403

IUPAC[3-(2-methylpropyl)phenyl] 5-acetamidopentanoate
SMILESCC(=O)NCCCCC(=O)Oc1cccc(CC(C)C)c1
InChIInChI=1S/C17H25NO3/c1-13(2)11-15-7-6-8-16(12-15)21-17(20)9-4-5-10-18-14(3)19/h6-8,12-13H,4-5,9-11H2,1-3H3,(H,18,19)
InChIKeyWOUUJZIYYBETFO-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.10
Rot. Bonds8

About [3-(2-methylpropyl)phenyl] 5-acetamidopentanoate

[3-(2-methylpropyl)phenyl] 5-acetamidopentanoate (PubChem CID 90980403) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is [3-(2-methylpropyl)phenyl] 5-acetamidopentanoate.

Molecular Properties

Compound Name[3-(2-methylpropyl)phenyl] 5-acetamidopentanoate
PubChem CID90980403
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name[3-(2-methylpropyl)phenyl] 5-acetamidopentanoate
SMILESCC(=O)NCCCCC(=O)Oc1cccc(CC(C)C)c1
InChIInChI=1S/C17H25NO3/c1-13(2)11-15-7-6-8-16(12-15)21-17(20)9-4-5-10-18-14(3)19/h6-8,12-13H,4-5,9-11H2,1-3H3,(H,18,19)
InChIKeyWOUUJZIYYBETFO-UHFFFAOYSA-N
XLogP3.10
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(3-ethylphenyl) nonanoate
CID 91711448
phenyl 3-acetamidopropanoate
CID 13317977
5-[[2-(3-propan-2-yloxyphenyl)acetyl]amino]pentanoic acid
CID 119234678
[3-(6-hydroxyheptanoyloxy)phenyl] 6-hydroxyheptanoate
CID 141408328
[3-(2-methylpropyl)phenyl] 1-methylcyclopropane-1-carboxylate
CID 90871725
N-[2-[(3-propan-2-yloxyphenyl)methylcarbamoylamino]ethyl]acetamide
CID 122556142
N-[2-[[(2S)-1-(3-methoxyphenyl)propan-2-yl]carbamoylamino]ethyl]acetamide
CID 97213130
[3-(hydroxymethyl)phenyl] pentanoate
CID 156905609
(3-pentylphenyl) octanoate;hydrobromide
CID 174977807
1-O-(3-ethylphenyl) 5-O-(3-methylbutan-2-yl) pentanedioate
CID 91711379
(3-pentanoyloxyphenyl) hexanoate
CID 91704636
6-acetamido-N-[1-[4-(2-methylpropyl)phenyl]ethyl]hexanamide
CID 112791697

Frequently Asked Questions

What is the IUPAC name of [3-(2-methylpropyl)phenyl] 5-acetamidopentanoate?
The IUPAC name of [3-(2-methylpropyl)phenyl] 5-acetamidopentanoate (CID 90980403) is [3-(2-methylpropyl)phenyl] 5-acetamidopentanoate.
What is the SMILES notation for [3-(2-methylpropyl)phenyl] 5-acetamidopentanoate?
The canonical SMILES for [3-(2-methylpropyl)phenyl] 5-acetamidopentanoate is CC(=O)NCCCCC(=O)Oc1cccc(CC(C)C)c1.
What is the InChIKey of [3-(2-methylpropyl)phenyl] 5-acetamidopentanoate?
The InChIKey is WOUUJZIYYBETFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-13(2)11-15-7-6-8-16(12-15)21-17(20)9-4-5-10-18-14(3)19/h6-8,12-13H,4-5,9-11H2,1-3H3,(H,18,19).
What are the key properties of [3-(2-methylpropyl)phenyl] 5-acetamidopentanoate?
[3-(2-methylpropyl)phenyl] 5-acetamidopentanoate has a molecular weight of 291.39 g/mol, XLogP of 3.10, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methylpropyl)phenyl] 5-acetamidopentanoate is sourced from PubChem (CID 90980403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).