methyl 4-[3-hydroxy-3-(propan-2-yloxymethyl)pent-1-ynyl]benzoate

C17H22O4 — CID 171072292

IUPACmethyl 4-[3-hydroxy-3-(propan-2-yloxymethyl)pent-1-ynyl]benzoate
SMILESCCC(O)(C#Cc1ccc(C(=O)OC)cc1)COC(C)C
InChIInChI=1S/C17H22O4/c1-5-17(19,12-21-13(2)3)11-10-14-6-8-15(9-7-14)16(18)20-4/h6-9,13,19H,5,12H2,1-4H3
InChIKeyDVGSIGWMPGTAEI-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.39
Rot. Bonds5

About methyl 4-[3-hydroxy-3-(propan-2-yloxymethyl)pent-1-ynyl]benzoate

methyl 4-[3-hydroxy-3-(propan-2-yloxymethyl)pent-1-ynyl]benzoate (PubChem CID 171072292) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is methyl 4-[3-hydroxy-3-(propan-2-yloxymethyl)pent-1-ynyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-hydroxy-3-(propan-2-yloxymethyl)pent-1-ynyl]benzoate
PubChem CID171072292
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Namemethyl 4-[3-hydroxy-3-(propan-2-yloxymethyl)pent-1-ynyl]benzoate
SMILESCCC(O)(C#Cc1ccc(C(=O)OC)cc1)COC(C)C
InChIInChI=1S/C17H22O4/c1-5-17(19,12-21-13(2)3)11-10-14-6-8-15(9-7-14)16(18)20-4/h6-9,13,19H,5,12H2,1-4H3
InChIKeyDVGSIGWMPGTAEI-UHFFFAOYSA-N
XLogP2.39
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(3-hydroxybut-1-ynyl)benzoate
CID 23006394
methyl 4-[2-[3,5-bis[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate
CID 67068299
methyl 4-(4-methoxy-3-methylbut-1-ynyl)benzoate
CID 171072326
methyl 4-[2-tri(propan-2-yl)silylethynyl]benzoate
CID 162416896
methyl 4-[3-(methoxymethyl)pent-1-ynyl]benzoate
CID 171072420
methyl 4-buta-1,3-diynylbenzoate
CID 15492919
methyl 4-(2-bromoethynyl)benzoate;propan-2-one
CID 153322482
chloroform;methyl 4-[2-[2,3-difluoro-4-[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate
CID 139125287
methyl 4-(2-methylsulfonylethynyl)benzoate
CID 175594903
methyl 4-[3-(4-methylsulfanylphenyl)prop-2-ynoyl]benzoate
CID 11702309
methyl 4-ethynylbenzoate
CID 640163
methyl 4-[3-(2-azidophenyl)-3-hydroxybut-1-ynyl]benzoate
CID 166437290

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-hydroxy-3-(propan-2-yloxymethyl)pent-1-ynyl]benzoate?
The IUPAC name of methyl 4-[3-hydroxy-3-(propan-2-yloxymethyl)pent-1-ynyl]benzoate (CID 171072292) is methyl 4-[3-hydroxy-3-(propan-2-yloxymethyl)pent-1-ynyl]benzoate.
What is the SMILES notation for methyl 4-[3-hydroxy-3-(propan-2-yloxymethyl)pent-1-ynyl]benzoate?
The canonical SMILES for methyl 4-[3-hydroxy-3-(propan-2-yloxymethyl)pent-1-ynyl]benzoate is CCC(O)(C#Cc1ccc(C(=O)OC)cc1)COC(C)C.
What is the InChIKey of methyl 4-[3-hydroxy-3-(propan-2-yloxymethyl)pent-1-ynyl]benzoate?
The InChIKey is DVGSIGWMPGTAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O4/c1-5-17(19,12-21-13(2)3)11-10-14-6-8-15(9-7-14)16(18)20-4/h6-9,13,19H,5,12H2,1-4H3.
What are the key properties of methyl 4-[3-hydroxy-3-(propan-2-yloxymethyl)pent-1-ynyl]benzoate?
methyl 4-[3-hydroxy-3-(propan-2-yloxymethyl)pent-1-ynyl]benzoate has a molecular weight of 290.36 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-hydroxy-3-(propan-2-yloxymethyl)pent-1-ynyl]benzoate is sourced from PubChem (CID 171072292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).