methyl 4-[(3S)-3-hydroxy-3-(methoxymethyl)pent-1-ynyl]-3-methoxybenzoate

C16H20O5 — CID 171577743

IUPACmethyl 4-[(3S)-3-hydroxy-3-(methoxymethyl)pent-1-ynyl]-3-methoxybenzoate
SMILESCC[C@](O)(C#Cc1ccc(C(=O)OC)cc1OC)COC
InChIInChI=1S/C16H20O5/c1-5-16(18,11-19-2)9-8-12-6-7-13(15(17)21-4)10-14(12)20-3/h6-7,10,18H,5,11H2,1-4H3/t16-/m0/s1
InChIKeyDKRCRXRVMSEBAG-INIZCTEOSA-N
MW292.33 g/mol
LogP1.62
Rot. Bonds5

About methyl 4-[(3S)-3-hydroxy-3-(methoxymethyl)pent-1-ynyl]-3-methoxybenzoate

methyl 4-[(3S)-3-hydroxy-3-(methoxymethyl)pent-1-ynyl]-3-methoxybenzoate (PubChem CID 171577743) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is methyl 4-[(3S)-3-hydroxy-3-(methoxymethyl)pent-1-ynyl]-3-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[(3S)-3-hydroxy-3-(methoxymethyl)pent-1-ynyl]-3-methoxybenzoate
PubChem CID171577743
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Namemethyl 4-[(3S)-3-hydroxy-3-(methoxymethyl)pent-1-ynyl]-3-methoxybenzoate
SMILESCC[C@](O)(C#Cc1ccc(C(=O)OC)cc1OC)COC
InChIInChI=1S/C16H20O5/c1-5-16(18,11-19-2)9-8-12-6-7-13(15(17)21-4)10-14(12)20-3/h6-7,10,18H,5,11H2,1-4H3/t16-/m0/s1
InChIKeyDKRCRXRVMSEBAG-INIZCTEOSA-N
XLogP1.62
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[3-hydroxy-3-(propan-2-yloxymethyl)pent-1-ynyl]benzoate
CID 171072292
methyl 4-amino-3-methoxybenzoate
CID 602411
methyl 3-methoxy-4-(methoxymethyl)benzoate
CID 134128516
methyl 4-methoxy-3-(2-methoxyethoxy)benzoate
CID 66876699
methyl 4-(3-hydroxyprop-1-ynyl)-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoate
CID 174206890
methyl 3-cyano-4-(2-methoxyethoxy)benzoate
CID 163228135
4-hex-1-ynyl-3-methoxybenzoic acid
CID 68567849
methyl 3-methoxy-4-[3-(2-methoxy-4-methoxycarbonylphenoxy)propoxy]benzoate
CID 15167932
methyl 4-(4-cyano-3,3-dimethylbut-1-ynyl)-3-fluorobenzoate
CID 166559010
methyl 4-methoxy-3-(3-sulfanylprop-1-ynyl)benzoate
CID 169487411
methyl 4-amino-3-(2-methylbutan-2-yloxy)benzoate
CID 82796395
methyl 3-methyl-4-(2-triethylsilylethynyl)benzoate
CID 66875322

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3S)-3-hydroxy-3-(methoxymethyl)pent-1-ynyl]-3-methoxybenzoate?
The IUPAC name of methyl 4-[(3S)-3-hydroxy-3-(methoxymethyl)pent-1-ynyl]-3-methoxybenzoate (CID 171577743) is methyl 4-[(3S)-3-hydroxy-3-(methoxymethyl)pent-1-ynyl]-3-methoxybenzoate.
What is the SMILES notation for methyl 4-[(3S)-3-hydroxy-3-(methoxymethyl)pent-1-ynyl]-3-methoxybenzoate?
The canonical SMILES for methyl 4-[(3S)-3-hydroxy-3-(methoxymethyl)pent-1-ynyl]-3-methoxybenzoate is CC[C@](O)(C#Cc1ccc(C(=O)OC)cc1OC)COC.
What is the InChIKey of methyl 4-[(3S)-3-hydroxy-3-(methoxymethyl)pent-1-ynyl]-3-methoxybenzoate?
The InChIKey is DKRCRXRVMSEBAG-INIZCTEOSA-N. The full InChI is InChI=1S/C16H20O5/c1-5-16(18,11-19-2)9-8-12-6-7-13(15(17)21-4)10-14(12)20-3/h6-7,10,18H,5,11H2,1-4H3/t16-/m0/s1.
What are the key properties of methyl 4-[(3S)-3-hydroxy-3-(methoxymethyl)pent-1-ynyl]-3-methoxybenzoate?
methyl 4-[(3S)-3-hydroxy-3-(methoxymethyl)pent-1-ynyl]-3-methoxybenzoate has a molecular weight of 292.33 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3S)-3-hydroxy-3-(methoxymethyl)pent-1-ynyl]-3-methoxybenzoate is sourced from PubChem (CID 171577743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).