methyl 2-hex-1-ynyl-3-methoxybenzoate

C15H18O3 — CID 22319715

IUPACmethyl 2-hex-1-ynyl-3-methoxybenzoate
SMILESCCCCC#Cc1c(OC)cccc1C(=O)OC
InChIInChI=1S/C15H18O3/c1-4-5-6-7-9-12-13(15(16)18-3)10-8-11-14(12)17-2/h8,10-11H,4-6H2,1-3H3
InChIKeyGCHPYCKCUUWEKJ-UHFFFAOYSA-N
MW246.31 g/mol
LogP3.02
Rot. Bonds4

About methyl 2-hex-1-ynyl-3-methoxybenzoate

methyl 2-hex-1-ynyl-3-methoxybenzoate (PubChem CID 22319715) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is methyl 2-hex-1-ynyl-3-methoxybenzoate.

Molecular Properties

Compound Namemethyl 2-hex-1-ynyl-3-methoxybenzoate
PubChem CID22319715
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Namemethyl 2-hex-1-ynyl-3-methoxybenzoate
SMILESCCCCC#Cc1c(OC)cccc1C(=O)OC
InChIInChI=1S/C15H18O3/c1-4-5-6-7-9-12-13(15(16)18-3)10-8-11-14(12)17-2/h8,10-11H,4-6H2,1-3H3
InChIKeyGCHPYCKCUUWEKJ-UHFFFAOYSA-N
XLogP3.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 53.02
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

6-(2,6-dimethoxyphenyl)hex-5-yn-1-amine
CID 106208844
2-hex-1-ynyl-1,3-bis[(2-methylpropan-2-yl)oxy]benzene
CID 10828230
methyl 2-ethoxy-3-methoxybenzoate
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methyl 3-methoxy-2-methylbenzoate
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methyl 2-amino-3-butoxybenzoate
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ethyl 2-cyano-3-methoxybenzoate
CID 91882388
ethane;methyl 2-methyl-4-oct-1-ynylbenzoate
CID 144791153
ethane;methyl 2-methoxybenzoate
CID 178037044
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CID 46845763
methyl 2-chloro-3-methoxybenzoate
CID 10262208
methyl 2-(1-bromoethenyl)-3-methoxybenzoate
CID 101402168
methyl 4-but-1-ynyl-2-methoxybenzoate
CID 156878524

Frequently Asked Questions

What is the IUPAC name of methyl 2-hex-1-ynyl-3-methoxybenzoate?
The IUPAC name of methyl 2-hex-1-ynyl-3-methoxybenzoate (CID 22319715) is methyl 2-hex-1-ynyl-3-methoxybenzoate.
What is the SMILES notation for methyl 2-hex-1-ynyl-3-methoxybenzoate?
The canonical SMILES for methyl 2-hex-1-ynyl-3-methoxybenzoate is CCCCC#Cc1c(OC)cccc1C(=O)OC.
What is the InChIKey of methyl 2-hex-1-ynyl-3-methoxybenzoate?
The InChIKey is GCHPYCKCUUWEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3/c1-4-5-6-7-9-12-13(15(16)18-3)10-8-11-14(12)17-2/h8,10-11H,4-6H2,1-3H3.
What are the key properties of methyl 2-hex-1-ynyl-3-methoxybenzoate?
methyl 2-hex-1-ynyl-3-methoxybenzoate has a molecular weight of 246.31 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hex-1-ynyl-3-methoxybenzoate is sourced from PubChem (CID 22319715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).