acetic acid;butane-2,3-dione;4-(hydroxymethyl)-2-methoxyphenol

C14H20O7 — CID 175343442

IUPACacetic acid;butane-2,3-dione;4-(hydroxymethyl)-2-methoxyphenol
SMILESCC(=O)C(C)=O.CC(=O)O.COc1cc(CO)ccc1O
InChIInChI=1S/C8H10O3.C4H6O2.C2H4O2/c1-11-8-4-6(5-9)2-3-7(8)10;1-3(5)4(2)6;1-2(3)4/h2-4,9-10H,5H2,1H3;1-2H3;1H3,(H,3,4)
InChIKeySXUDNVUAAQNMPW-UHFFFAOYSA-N
MW300.31 g/mol
LogP1.15
Rot. Bonds3

About acetic acid;butane-2,3-dione;4-(hydroxymethyl)-2-methoxyphenol

acetic acid;butane-2,3-dione;4-(hydroxymethyl)-2-methoxyphenol (PubChem CID 175343442) has the molecular formula C14H20O7 and a molecular weight of 300.31 g/mol. Its IUPAC name is acetic acid;butane-2,3-dione;4-(hydroxymethyl)-2-methoxyphenol.

Molecular Properties

Compound Nameacetic acid;butane-2,3-dione;4-(hydroxymethyl)-2-methoxyphenol
PubChem CID175343442
Molecular FormulaC14H20O7
Molecular Weight300.31 g/mol
Exact Mass300.12
IUPAC Nameacetic acid;butane-2,3-dione;4-(hydroxymethyl)-2-methoxyphenol
SMILESCC(=O)C(C)=O.CC(=O)O.COc1cc(CO)ccc1O
InChIInChI=1S/C8H10O3.C4H6O2.C2H4O2/c1-11-8-4-6(5-9)2-3-7(8)10;1-3(5)4(2)6;1-2(3)4/h2-4,9-10H,5H2,1H3;1-2H3;1H3,(H,3,4)
InChIKeySXUDNVUAAQNMPW-UHFFFAOYSA-N
XLogP1.15
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

4-(hydroxymethyl)-2-methoxyphenol;bis(2-methylprop-2-enoic acid)
CID 118541193
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4-(hydroxymethyl)-2-methoxyphenol;1-propoxypropane
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CID 141474134
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4-(hydroxymethyl)-2-methoxyphenol;3-methyl-1-(3-methylbutoxy)butane
CID 66731296
4-(hydroxymethyl)-2-methoxyphenol;1-pentoxypentane
CID 71151145
1-butoxybutane;4-(hydroxymethyl)-2-methoxyphenol;phosphoric acid
CID 69028004
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CID 66599170
3-(4-hydroxy-3-methoxyphenyl)-2-methoxypropanoic acid
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CID 90723068

Frequently Asked Questions

What is the IUPAC name of acetic acid;butane-2,3-dione;4-(hydroxymethyl)-2-methoxyphenol?
The IUPAC name of acetic acid;butane-2,3-dione;4-(hydroxymethyl)-2-methoxyphenol (CID 175343442) is acetic acid;butane-2,3-dione;4-(hydroxymethyl)-2-methoxyphenol.
What is the SMILES notation for acetic acid;butane-2,3-dione;4-(hydroxymethyl)-2-methoxyphenol?
The canonical SMILES for acetic acid;butane-2,3-dione;4-(hydroxymethyl)-2-methoxyphenol is CC(=O)C(C)=O.CC(=O)O.COc1cc(CO)ccc1O.
What is the InChIKey of acetic acid;butane-2,3-dione;4-(hydroxymethyl)-2-methoxyphenol?
The InChIKey is SXUDNVUAAQNMPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3.C4H6O2.C2H4O2/c1-11-8-4-6(5-9)2-3-7(8)10;1-3(5)4(2)6;1-2(3)4/h2-4,9-10H,5H2,1H3;1-2H3;1H3,(H,3,4).
What are the key properties of acetic acid;butane-2,3-dione;4-(hydroxymethyl)-2-methoxyphenol?
acetic acid;butane-2,3-dione;4-(hydroxymethyl)-2-methoxyphenol has a molecular weight of 300.31 g/mol, XLogP of 1.15, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;butane-2,3-dione;4-(hydroxymethyl)-2-methoxyphenol is sourced from PubChem (CID 175343442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).