(E)-3-(5-methyl-2-pent-3-ynoxyphenyl)prop-2-enoic acid

C15H16O3 — CID 104808445

IUPAC(E)-3-(5-methyl-2-pent-3-ynoxyphenyl)prop-2-enoic acid
SMILESCC#CCCOc1ccc(C)cc1/C=C/C(=O)O
InChIInChI=1S/C15H16O3/c1-3-4-5-10-18-14-8-6-12(2)11-13(14)7-9-15(16)17/h6-9,11H,5,10H2,1-2H3,(H,16,17)/b9-7+
InChIKeyRJAKYSZMKAMLOS-VQHVLOKHSA-N
MW244.29 g/mol
LogP2.89
Rot. Bonds5

About (E)-3-(5-methyl-2-pent-3-ynoxyphenyl)prop-2-enoic acid

(E)-3-(5-methyl-2-pent-3-ynoxyphenyl)prop-2-enoic acid (PubChem CID 104808445) has the molecular formula C15H16O3 and a molecular weight of 244.29 g/mol. Its IUPAC name is (E)-3-(5-methyl-2-pent-3-ynoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(5-methyl-2-pent-3-ynoxyphenyl)prop-2-enoic acid
PubChem CID104808445
Molecular FormulaC15H16O3
Molecular Weight244.29 g/mol
Exact Mass244.11
IUPAC Name(E)-3-(5-methyl-2-pent-3-ynoxyphenyl)prop-2-enoic acid
SMILESCC#CCCOc1ccc(C)cc1/C=C/C(=O)O
InChIInChI=1S/C15H16O3/c1-3-4-5-10-18-14-8-6-12(2)11-13(14)7-9-15(16)17/h6-9,11H,5,10H2,1-2H3,(H,16,17)/b9-7+
InChIKeyRJAKYSZMKAMLOS-VQHVLOKHSA-N
XLogP2.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.89
H-Bond Donors ≤ 51
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

3-(5-methyl-2-propoxyphenyl)prop-2-enoic acid
CID 77011388
3-(2-ethoxy-5-methylphenyl)prop-2-enoic acid
CID 77011473
3-[2-(3-methoxy-3-oxopropoxy)-5-methylphenyl]prop-2-enoic acid
CID 76996296
(E)-3-[2-(2,2-difluoroethoxy)-5-methylphenyl]prop-2-enoic acid
CID 55201299
3-[5-methyl-2-(3-methylbut-2-enoxy)phenyl]prop-2-enoic acid
CID 77011485
(E)-3-[5-methyl-2-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid
CID 55201300
4-methyl-2-pent-3-ynoxybenzoic acid
CID 104804076
(E)-3-[5-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]prop-2-enoic acid
CID 116616511
3-(2-but-2-ynoxy-5-methoxyphenyl)prop-2-enoic acid
CID 76939169
3-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]prop-2-enoic acid
CID 77011444
3-[5-methyl-2-[2-oxo-2-(prop-2-ynylamino)ethoxy]phenyl]prop-2-enoic acid
CID 77011372
3-[5-methyl-2-[2-[methyl(propan-2-yl)amino]-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 77011373

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-methyl-2-pent-3-ynoxyphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(5-methyl-2-pent-3-ynoxyphenyl)prop-2-enoic acid (CID 104808445) is (E)-3-(5-methyl-2-pent-3-ynoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(5-methyl-2-pent-3-ynoxyphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(5-methyl-2-pent-3-ynoxyphenyl)prop-2-enoic acid is CC#CCCOc1ccc(C)cc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-(5-methyl-2-pent-3-ynoxyphenyl)prop-2-enoic acid?
The InChIKey is RJAKYSZMKAMLOS-VQHVLOKHSA-N. The full InChI is InChI=1S/C15H16O3/c1-3-4-5-10-18-14-8-6-12(2)11-13(14)7-9-15(16)17/h6-9,11H,5,10H2,1-2H3,(H,16,17)/b9-7+.
What are the key properties of (E)-3-(5-methyl-2-pent-3-ynoxyphenyl)prop-2-enoic acid?
(E)-3-(5-methyl-2-pent-3-ynoxyphenyl)prop-2-enoic acid has a molecular weight of 244.29 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-methyl-2-pent-3-ynoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 104808445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).