hex-3-ynyl 4-methoxybenzoate

C14H16O3 — CID 122365830

IUPAChex-3-ynyl 4-methoxybenzoate
SMILESCCC#CCCOC(=O)c1ccc(OC)cc1
InChIInChI=1S/C14H16O3/c1-3-4-5-6-11-17-14(15)12-7-9-13(16-2)10-8-12/h7-10H,3,6,11H2,1-2H3
InChIKeyWHSIPNUZQKNGHM-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.66
Rot. Bonds4

About hex-3-ynyl 4-methoxybenzoate

hex-3-ynyl 4-methoxybenzoate (PubChem CID 122365830) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is hex-3-ynyl 4-methoxybenzoate.

Molecular Properties

Compound Namehex-3-ynyl 4-methoxybenzoate
PubChem CID122365830
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Namehex-3-ynyl 4-methoxybenzoate
SMILESCCC#CCCOC(=O)c1ccc(OC)cc1
InChIInChI=1S/C14H16O3/c1-3-4-5-6-11-17-14(15)12-7-9-13(16-2)10-8-12/h7-10H,3,6,11H2,1-2H3
InChIKeyWHSIPNUZQKNGHM-UHFFFAOYSA-N
XLogP2.66
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-methoxybenzoyl)oxyethoxy]ethyl 4-methoxybenzoate
CID 154279201
8-(4-methoxybenzoyl)oxyoctyl 4-methoxybenzoate
CID 22375919
ethyl 4-methoxybenzoate;hydrochloride
CID 143432301
icosyl 4-methoxybenzoate
CID 71438594
2,3-diethylbutanedioic acid;ethyl 4-methoxybenzoate
CID 175299226
5-bromopentyl 4-methoxybenzoate
CID 164687331
3-iminobutyl 4-methoxybenzoate
CID 175881031
3,4-dichlorobutyl 4-methoxybenzoate
CID 164744091
(4-hydroxy-4-methylpentyl) 4-methoxybenzoate
CID 102099474
dithiolan-4-yl 4-[6-(4-methoxybenzoyl)oxyhex-1-ynyl]benzoate
CID 118729111
(4-methoxybenzoyl)oxymethyl 4-methylbenzoate
CID 134487475
dec-3-ynyl N-[(4-methoxybenzoyl)amino]carbamate
CID 6736693

Frequently Asked Questions

What is the IUPAC name of hex-3-ynyl 4-methoxybenzoate?
The IUPAC name of hex-3-ynyl 4-methoxybenzoate (CID 122365830) is hex-3-ynyl 4-methoxybenzoate.
What is the SMILES notation for hex-3-ynyl 4-methoxybenzoate?
The canonical SMILES for hex-3-ynyl 4-methoxybenzoate is CCC#CCCOC(=O)c1ccc(OC)cc1.
What is the InChIKey of hex-3-ynyl 4-methoxybenzoate?
The InChIKey is WHSIPNUZQKNGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c1-3-4-5-6-11-17-14(15)12-7-9-13(16-2)10-8-12/h7-10H,3,6,11H2,1-2H3.
What are the key properties of hex-3-ynyl 4-methoxybenzoate?
hex-3-ynyl 4-methoxybenzoate has a molecular weight of 232.28 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hex-3-ynyl 4-methoxybenzoate is sourced from PubChem (CID 122365830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).