2-methylpropyl 5-(4-methoxyphenyl)pent-4-ynoate

C16H20O3 — CID 57381830

IUPAC2-methylpropyl 5-(4-methoxyphenyl)pent-4-ynoate
SMILESCOc1ccc(C#CCCC(=O)OCC(C)C)cc1
InChIInChI=1S/C16H20O3/c1-13(2)12-19-16(17)7-5-4-6-14-8-10-15(18-3)11-9-14/h8-11,13H,5,7,12H2,1-3H3
InChIKeyJKABWTQDNBAPHI-UHFFFAOYSA-N
MW260.33 g/mol
LogP3.03
Rot. Bonds5

About 2-methylpropyl 5-(4-methoxyphenyl)pent-4-ynoate

2-methylpropyl 5-(4-methoxyphenyl)pent-4-ynoate (PubChem CID 57381830) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is 2-methylpropyl 5-(4-methoxyphenyl)pent-4-ynoate.

Molecular Properties

Compound Name2-methylpropyl 5-(4-methoxyphenyl)pent-4-ynoate
PubChem CID57381830
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name2-methylpropyl 5-(4-methoxyphenyl)pent-4-ynoate
SMILESCOc1ccc(C#CCCC(=O)OCC(C)C)cc1
InChIInChI=1S/C16H20O3/c1-13(2)12-19-16(17)7-5-4-6-14-8-10-15(18-3)11-9-14/h8-11,13H,5,7,12H2,1-3H3
InChIKeyJKABWTQDNBAPHI-UHFFFAOYSA-N
XLogP3.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(4-methoxyphenyl)pent-4-ynamide
CID 125493873
methyl 5-(6-methoxynaphthalen-2-yl)pent-4-ynoate
CID 102479006
2-methylpropyl 4-(4-hydroxybut-1-ynyl)benzoate
CID 68845782
1-hex-1-ynyl-4-[2-(4-methoxyphenyl)ethynyl]benzene
CID 67827439
1-O-(2-methylpropyl) 4-O-(4-methylsulfanylphenyl) butanedioate
CID 91716758
ethyl N-[3-(4-methoxyphenyl)prop-2-ynyl]carbamate
CID 90549022
(4-methoxyphenyl)-[4-(2-methylpropoxy)phenyl]methanone
CID 5023093
2-methylpropyl 4-[2-(4-methoxyphenoxy)acetyl]oxybenzoate
CID 17149601
N-[3-(4-methoxyphenyl)prop-2-ynyl]pent-4-enamide
CID 90548876
[2-(4-methoxyphenoxy)acetyl] hex-4-ynoate
CID 57169540
1-(3-chloroprop-1-ynyl)-4-methoxybenzene
CID 60801100
1-(7-iodohept-1-ynyl)-4-methoxybenzene
CID 102309739

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 5-(4-methoxyphenyl)pent-4-ynoate?
The IUPAC name of 2-methylpropyl 5-(4-methoxyphenyl)pent-4-ynoate (CID 57381830) is 2-methylpropyl 5-(4-methoxyphenyl)pent-4-ynoate.
What is the SMILES notation for 2-methylpropyl 5-(4-methoxyphenyl)pent-4-ynoate?
The canonical SMILES for 2-methylpropyl 5-(4-methoxyphenyl)pent-4-ynoate is COc1ccc(C#CCCC(=O)OCC(C)C)cc1.
What is the InChIKey of 2-methylpropyl 5-(4-methoxyphenyl)pent-4-ynoate?
The InChIKey is JKABWTQDNBAPHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3/c1-13(2)12-19-16(17)7-5-4-6-14-8-10-15(18-3)11-9-14/h8-11,13H,5,7,12H2,1-3H3.
What are the key properties of 2-methylpropyl 5-(4-methoxyphenyl)pent-4-ynoate?
2-methylpropyl 5-(4-methoxyphenyl)pent-4-ynoate has a molecular weight of 260.33 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 5-(4-methoxyphenyl)pent-4-ynoate is sourced from PubChem (CID 57381830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).