methyl 4-(2-hydroxyoct-3-yn-2-yl)benzoate

C16H20O3 — CID 154930497

IUPACmethyl 4-(2-hydroxyoct-3-yn-2-yl)benzoate
SMILESCCCCC#CC(C)(O)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C16H20O3/c1-4-5-6-7-12-16(2,18)14-10-8-13(9-11-14)15(17)19-3/h8-11,18H,4-6H2,1-3H3
InChIKeyDVFLKCQVEHQDKR-UHFFFAOYSA-N
MW260.33 g/mol
LogP2.87
Rot. Bonds4

About methyl 4-(2-hydroxyoct-3-yn-2-yl)benzoate

methyl 4-(2-hydroxyoct-3-yn-2-yl)benzoate (PubChem CID 154930497) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is methyl 4-(2-hydroxyoct-3-yn-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(2-hydroxyoct-3-yn-2-yl)benzoate
PubChem CID154930497
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Namemethyl 4-(2-hydroxyoct-3-yn-2-yl)benzoate
SMILESCCCCC#CC(C)(O)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C16H20O3/c1-4-5-6-7-12-16(2,18)14-10-8-13(9-11-14)15(17)19-3/h8-11,18H,4-6H2,1-3H3
InChIKeyDVFLKCQVEHQDKR-UHFFFAOYSA-N
XLogP2.87
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 52.87
H-Bond Donors ≤ 51
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

methyl 4-[4-(4-methoxycarbonylphenyl)-3,4-dimethylhexan-3-yl]benzoate
CID 139675985
methyl 4-[(2R,3R)-2,3-dihydroxy-3-(4-methoxycarbonylphenyl)butan-2-yl]benzoate
CID 11132081
methyl 4-nona-1,3-diynylbenzoate
CID 11184372
hexane;methyl 4-methylbenzoate
CID 143689226
methyl 4-[bis(4-methoxycarbonylphenyl)-(4-tetradecylphenyl)methyl]benzoate
CID 71499740
methyl 4-(4-hydroxy-4-methylpent-2-ynoxy)benzoate
CID 59323961
methyl benzoate;pentane
CID 142510193
methyl 4-(1,1-difluoropropyl)benzoate
CID 116991958
methyl 4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)benzoate
CID 134274011
methyl 4-(undec-3-yn-2-ylamino)benzoate
CID 10685711
methyl 4-(hexadecylcarbamoyl)benzoate
CID 17178172
methyl 4-(heptadecylcarbamoyl)benzoate
CID 177386884

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-hydroxyoct-3-yn-2-yl)benzoate?
The IUPAC name of methyl 4-(2-hydroxyoct-3-yn-2-yl)benzoate (CID 154930497) is methyl 4-(2-hydroxyoct-3-yn-2-yl)benzoate.
What is the SMILES notation for methyl 4-(2-hydroxyoct-3-yn-2-yl)benzoate?
The canonical SMILES for methyl 4-(2-hydroxyoct-3-yn-2-yl)benzoate is CCCCC#CC(C)(O)c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-(2-hydroxyoct-3-yn-2-yl)benzoate?
The InChIKey is DVFLKCQVEHQDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3/c1-4-5-6-7-12-16(2,18)14-10-8-13(9-11-14)15(17)19-3/h8-11,18H,4-6H2,1-3H3.
What are the key properties of methyl 4-(2-hydroxyoct-3-yn-2-yl)benzoate?
methyl 4-(2-hydroxyoct-3-yn-2-yl)benzoate has a molecular weight of 260.33 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-hydroxyoct-3-yn-2-yl)benzoate is sourced from PubChem (CID 154930497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).