5-(4-methylphenyl)pent-4-ynyl prop-2-enoate

C15H16O2 — CID 18736504

IUPAC5-(4-methylphenyl)pent-4-ynyl prop-2-enoate
SMILESC=CC(=O)OCCCC#Cc1ccc(C)cc1
InChIInChI=1S/C15H16O2/c1-3-15(16)17-12-6-4-5-7-14-10-8-13(2)9-11-14/h3,8-11H,1,4,6,12H2,2H3
InChIKeyAFYZBEDJOQEKDK-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.86
Rot. Bonds4

About 5-(4-methylphenyl)pent-4-ynyl prop-2-enoate

5-(4-methylphenyl)pent-4-ynyl prop-2-enoate (PubChem CID 18736504) has the molecular formula C15H16O2 and a molecular weight of 228.29 g/mol. Its IUPAC name is 5-(4-methylphenyl)pent-4-ynyl prop-2-enoate.

Molecular Properties

Compound Name5-(4-methylphenyl)pent-4-ynyl prop-2-enoate
PubChem CID18736504
Molecular FormulaC15H16O2
Molecular Weight228.29 g/mol
Exact Mass228.12
IUPAC Name5-(4-methylphenyl)pent-4-ynyl prop-2-enoate
SMILESC=CC(=O)OCCCC#Cc1ccc(C)cc1
InChIInChI=1S/C15H16O2/c1-3-15(16)17-12-6-4-5-7-14-10-8-13(2)9-11-14/h3,8-11H,1,4,6,12H2,2H3
InChIKeyAFYZBEDJOQEKDK-UHFFFAOYSA-N
XLogP2.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methane;bis(5-(4-methylphenyl)pent-4-ynyl prop-2-enoate)
CID 160958044
2-cyanoethyl prop-2-enoate;1,4-xylene
CID 67852962
4-(4-prop-1-ynylphenoxy)butyl prop-2-enoate
CID 59700398
4-(4-methylphenyl)but-3-ynyl carbamate
CID 135084426
6-[4-[2-[4-(6-hydroxyhexoxy)phenyl]ethynyl]phenoxy]hexyl prop-2-enoate
CID 20730901
azane;3-prop-2-enoyloxypropyl prop-2-enoate
CID 162679005
(4-methylphenyl) 7-prop-2-enoyloxyheptanoate
CID 21049752
3-[4-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]phenoxy]propyl prop-2-enoate
CID 158971258
2-(4-methylanilino)ethyl prop-2-enoate
CID 155280082
2-[4-methyl-N-(2-prop-2-enoyloxyethyl)anilino]ethyl prop-2-enoate
CID 59017027
4-methylbenzenesulfonate;3-prop-2-enoyloxypropylazanium
CID 89405907
5-[4-[2-[3-methyl-4-[2-[4-(2-prop-2-enoyloxyethoxy)phenyl]ethynyl]phenyl]ethyl]phenoxy]pentyl prop-2-enoate
CID 134172173

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)pent-4-ynyl prop-2-enoate?
The IUPAC name of 5-(4-methylphenyl)pent-4-ynyl prop-2-enoate (CID 18736504) is 5-(4-methylphenyl)pent-4-ynyl prop-2-enoate.
What is the SMILES notation for 5-(4-methylphenyl)pent-4-ynyl prop-2-enoate?
The canonical SMILES for 5-(4-methylphenyl)pent-4-ynyl prop-2-enoate is C=CC(=O)OCCCC#Cc1ccc(C)cc1.
What is the InChIKey of 5-(4-methylphenyl)pent-4-ynyl prop-2-enoate?
The InChIKey is AFYZBEDJOQEKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O2/c1-3-15(16)17-12-6-4-5-7-14-10-8-13(2)9-11-14/h3,8-11H,1,4,6,12H2,2H3.
What are the key properties of 5-(4-methylphenyl)pent-4-ynyl prop-2-enoate?
5-(4-methylphenyl)pent-4-ynyl prop-2-enoate has a molecular weight of 228.29 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)pent-4-ynyl prop-2-enoate is sourced from PubChem (CID 18736504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).