methyl 6-[3-(dihydroxymethyl)phenyl]hex-5-ynoate

C14H16O4 — CID 67426376

IUPACmethyl 6-[3-(dihydroxymethyl)phenyl]hex-5-ynoate
SMILESCOC(=O)CCCC#Cc1cccc(C(O)O)c1
InChIInChI=1S/C14H16O4/c1-18-13(15)9-4-2-3-6-11-7-5-8-12(10-11)14(16)17/h5,7-8,10,14,16-17H,2,4,9H2,1H3
InChIKeyTUGOYXUDGJTPBE-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.36
Rot. Bonds4

About methyl 6-[3-(dihydroxymethyl)phenyl]hex-5-ynoate

methyl 6-[3-(dihydroxymethyl)phenyl]hex-5-ynoate (PubChem CID 67426376) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is methyl 6-[3-(dihydroxymethyl)phenyl]hex-5-ynoate.

Molecular Properties

Compound Namemethyl 6-[3-(dihydroxymethyl)phenyl]hex-5-ynoate
PubChem CID67426376
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Namemethyl 6-[3-(dihydroxymethyl)phenyl]hex-5-ynoate
SMILESCOC(=O)CCCC#Cc1cccc(C(O)O)c1
InChIInChI=1S/C14H16O4/c1-18-13(15)9-4-2-3-6-11-7-5-8-12(10-11)14(16)17/h5,7-8,10,14,16-17H,2,4,9H2,1H3
InChIKeyTUGOYXUDGJTPBE-UHFFFAOYSA-N
XLogP1.36
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 6-[3-(methylamino)phenyl]hex-5-ynoate
CID 66954602
N-[1,3-dihydroxy-1-(3-undec-1-ynylphenyl)propan-2-yl]acetamide
CID 18373000
methyl 6-[3-[[(1R)-1-hydroxy-2-(1H-indol-3-yl)ethyl]-methylcarbamoyl]phenyl]hex-5-ynoate
CID 68883726
methyl 4-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]butanoate
CID 61457345
methyl (5S)-5-hydroxy-5-phenylpentanoate
CID 25209922
methyl 3-[[3-(4-hydroxybut-1-ynyl)phenyl]sulfamoyl]propanoate
CID 61458598
N-hydroxy-2-(3-oct-1-ynylphenyl)-2-phenylacetamide
CID 135320296
5-(3-methoxyphenyl)pent-4-ynoic acid
CID 83700907
methyl 6-hydroxy-8-phenyloct-7-ynoate
CID 170782800
methyl 5-(6-methoxynaphthalen-2-yl)pent-4-ynoate
CID 102479006
methyl 5,5-diphenylpentanoate
CID 10923549
7-phenylhept-6-yn-2-one
CID 11084575

Frequently Asked Questions

What is the IUPAC name of methyl 6-[3-(dihydroxymethyl)phenyl]hex-5-ynoate?
The IUPAC name of methyl 6-[3-(dihydroxymethyl)phenyl]hex-5-ynoate (CID 67426376) is methyl 6-[3-(dihydroxymethyl)phenyl]hex-5-ynoate.
What is the SMILES notation for methyl 6-[3-(dihydroxymethyl)phenyl]hex-5-ynoate?
The canonical SMILES for methyl 6-[3-(dihydroxymethyl)phenyl]hex-5-ynoate is COC(=O)CCCC#Cc1cccc(C(O)O)c1.
What is the InChIKey of methyl 6-[3-(dihydroxymethyl)phenyl]hex-5-ynoate?
The InChIKey is TUGOYXUDGJTPBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4/c1-18-13(15)9-4-2-3-6-11-7-5-8-12(10-11)14(16)17/h5,7-8,10,14,16-17H,2,4,9H2,1H3.
What are the key properties of methyl 6-[3-(dihydroxymethyl)phenyl]hex-5-ynoate?
methyl 6-[3-(dihydroxymethyl)phenyl]hex-5-ynoate has a molecular weight of 248.28 g/mol, XLogP of 1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[3-(dihydroxymethyl)phenyl]hex-5-ynoate is sourced from PubChem (CID 67426376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).