methyl 3-[(3S)-3-hydroxy-4,4-dimethoxybut-1-ynyl]benzoate

C14H16O5 — CID 129363775

IUPACmethyl 3-[(3S)-3-hydroxy-4,4-dimethoxybut-1-ynyl]benzoate
SMILESCOC(=O)c1cccc(C#C[C@H](O)C(OC)OC)c1
InChIInChI=1S/C14H16O5/c1-17-13(16)11-6-4-5-10(9-11)7-8-12(15)14(18-2)19-3/h4-6,9,12,14-15H,1-3H3/t12-/m0/s1
InChIKeyRVGSESQTEKBPFH-LBPRGKRZSA-N
MW264.28 g/mol
LogP0.80
Rot. Bonds4

About methyl 3-[(3S)-3-hydroxy-4,4-dimethoxybut-1-ynyl]benzoate

methyl 3-[(3S)-3-hydroxy-4,4-dimethoxybut-1-ynyl]benzoate (PubChem CID 129363775) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is methyl 3-[(3S)-3-hydroxy-4,4-dimethoxybut-1-ynyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(3S)-3-hydroxy-4,4-dimethoxybut-1-ynyl]benzoate
PubChem CID129363775
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Namemethyl 3-[(3S)-3-hydroxy-4,4-dimethoxybut-1-ynyl]benzoate
SMILESCOC(=O)c1cccc(C#C[C@H](O)C(OC)OC)c1
InChIInChI=1S/C14H16O5/c1-17-13(16)11-6-4-5-10(9-11)7-8-12(15)14(18-2)19-3/h4-6,9,12,14-15H,1-3H3/t12-/m0/s1
InChIKeyRVGSESQTEKBPFH-LBPRGKRZSA-N
XLogP0.80
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[2-(3-acetamidophenyl)ethynyl]benzoate
CID 46430776
methyl 3-(4-amino-4-oxobut-1-ynyl)benzoate
CID 170473312
methyl 3-[2-[3-[(3-methoxycarbonylbenzoyl)amino]phenyl]ethynyl]benzoate
CID 55758820
CID 70265363
CID 70265363
CID 159558349
CID 159558349
azane;dimethyl benzene-1,3-dicarboxylate;hydron
CID 175196363
3-(3-hydroxybut-1-ynyl)benzoic acid
CID 122242557
methyl 4-[2-[3-[2-(3,4-dimethoxyphenyl)-2-oxoacetyl]phenyl]ethynyl]benzoate
CID 172869673
methyl 4-(3-hydroxybut-1-ynyl)benzoate
CID 23006394
methyl 3-acetylbenzoate
CID 15094405
methyl 3-[(1S)-1-aminoethyl]benzoate;hydrochloride
CID 74889916
2-hydroxy-2-(3-methoxycarbonylphenyl)acetic acid
CID 91294705

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3S)-3-hydroxy-4,4-dimethoxybut-1-ynyl]benzoate?
The IUPAC name of methyl 3-[(3S)-3-hydroxy-4,4-dimethoxybut-1-ynyl]benzoate (CID 129363775) is methyl 3-[(3S)-3-hydroxy-4,4-dimethoxybut-1-ynyl]benzoate.
What is the SMILES notation for methyl 3-[(3S)-3-hydroxy-4,4-dimethoxybut-1-ynyl]benzoate?
The canonical SMILES for methyl 3-[(3S)-3-hydroxy-4,4-dimethoxybut-1-ynyl]benzoate is COC(=O)c1cccc(C#C[C@H](O)C(OC)OC)c1.
What is the InChIKey of methyl 3-[(3S)-3-hydroxy-4,4-dimethoxybut-1-ynyl]benzoate?
The InChIKey is RVGSESQTEKBPFH-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H16O5/c1-17-13(16)11-6-4-5-10(9-11)7-8-12(15)14(18-2)19-3/h4-6,9,12,14-15H,1-3H3/t12-/m0/s1.
What are the key properties of methyl 3-[(3S)-3-hydroxy-4,4-dimethoxybut-1-ynyl]benzoate?
methyl 3-[(3S)-3-hydroxy-4,4-dimethoxybut-1-ynyl]benzoate has a molecular weight of 264.28 g/mol, XLogP of 0.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3S)-3-hydroxy-4,4-dimethoxybut-1-ynyl]benzoate is sourced from PubChem (CID 129363775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).