butanedioic acid;4-(hydroxymethyl)-2-methoxyphenol

C12H16O7 — CID 174397560

IUPACbutanedioic acid;4-(hydroxymethyl)-2-methoxyphenol
SMILESCOc1cc(CO)ccc1O.O=C(O)CCC(=O)O
InChIInChI=1S/C8H10O3.C4H6O4/c1-11-8-4-6(5-9)2-3-7(8)10;5-3(6)1-2-4(7)8/h2-4,9-10H,5H2,1H3;1-2H2,(H,5,6)(H,7,8)
InChIKeyUBTBQFUUVDTTGH-UHFFFAOYSA-N
MW272.25 g/mol
LogP0.83
Rot. Bonds5

About butanedioic acid;4-(hydroxymethyl)-2-methoxyphenol

butanedioic acid;4-(hydroxymethyl)-2-methoxyphenol (PubChem CID 174397560) has the molecular formula C12H16O7 and a molecular weight of 272.25 g/mol. Its IUPAC name is butanedioic acid;4-(hydroxymethyl)-2-methoxyphenol.

Molecular Properties

Compound Namebutanedioic acid;4-(hydroxymethyl)-2-methoxyphenol
PubChem CID174397560
Molecular FormulaC12H16O7
Molecular Weight272.25 g/mol
Exact Mass272.09
IUPAC Namebutanedioic acid;4-(hydroxymethyl)-2-methoxyphenol
SMILESCOc1cc(CO)ccc1O.O=C(O)CCC(=O)O
InChIInChI=1S/C8H10O3.C4H6O4/c1-11-8-4-6(5-9)2-3-7(8)10;5-3(6)1-2-4(7)8/h2-4,9-10H,5H2,1H3;1-2H2,(H,5,6)(H,7,8)
InChIKeyUBTBQFUUVDTTGH-UHFFFAOYSA-N
XLogP0.83
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.25
LogP ≤ 50.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

acetic acid;butane-2,3-dione;4-(hydroxymethyl)-2-methoxyphenol
CID 175343442
4-(hydroxymethyl)-2-methoxyphenol;bis(2-methylprop-2-enoic acid)
CID 118541193
8-(4-hydroxy-3-methoxyphenyl)octanoic acid
CID 25005890
2-(4-hydroxy-3-methoxyphenyl)acetic acid;hydrate
CID 141474134
4-(hydroxymethyl)-2-methoxyphenol;1-propoxypropane
CID 66600810
3-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid
CID 65054045
4-[(4-hydroxy-3-methoxyphenyl)methoxymethyl]-2-methoxyphenol;nonanoic acid
CID 155414838
CID 175936648
CID 175936648
4-(hydroxymethyl)-2-methoxyphenol;3-methyl-1-(3-methylbutoxy)butane
CID 66731296
4-(hydroxymethyl)-2-methoxyphenol;1-pentoxypentane
CID 71151145
3-[(4-hydroxy-3-methoxyphenyl)methyl-methylsulfamoyl]propanoic acid
CID 60951356
magnesium bis(3-(4-hydroxy-3-methoxyphenyl)propanoate)
CID 154644614

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;4-(hydroxymethyl)-2-methoxyphenol?
The IUPAC name of butanedioic acid;4-(hydroxymethyl)-2-methoxyphenol (CID 174397560) is butanedioic acid;4-(hydroxymethyl)-2-methoxyphenol.
What is the SMILES notation for butanedioic acid;4-(hydroxymethyl)-2-methoxyphenol?
The canonical SMILES for butanedioic acid;4-(hydroxymethyl)-2-methoxyphenol is COc1cc(CO)ccc1O.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;4-(hydroxymethyl)-2-methoxyphenol?
The InChIKey is UBTBQFUUVDTTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3.C4H6O4/c1-11-8-4-6(5-9)2-3-7(8)10;5-3(6)1-2-4(7)8/h2-4,9-10H,5H2,1H3;1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioic acid;4-(hydroxymethyl)-2-methoxyphenol?
butanedioic acid;4-(hydroxymethyl)-2-methoxyphenol has a molecular weight of 272.25 g/mol, XLogP of 0.83, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;4-(hydroxymethyl)-2-methoxyphenol is sourced from PubChem (CID 174397560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).