acetic acid;1-(4-hydroxy-3-methoxyphenyl)ethanone

C13H18O7 — CID 66599170

IUPACacetic acid;1-(4-hydroxy-3-methoxyphenyl)ethanone
SMILESCC(=O)O.CC(=O)O.COc1cc(C(C)=O)ccc1O
InChIInChI=1S/C9H10O3.2C2H4O2/c1-6(10)7-3-4-8(11)9(5-7)12-2;2*1-2(3)4/h3-5,11H,1-2H3;2*1H3,(H,3,4)
InChIKeyFYGRBCKRUNKVND-UHFFFAOYSA-N
MW286.28 g/mol
LogP1.79
Rot. Bonds2

About acetic acid;1-(4-hydroxy-3-methoxyphenyl)ethanone

acetic acid;1-(4-hydroxy-3-methoxyphenyl)ethanone (PubChem CID 66599170) has the molecular formula C13H18O7 and a molecular weight of 286.28 g/mol. Its IUPAC name is acetic acid;1-(4-hydroxy-3-methoxyphenyl)ethanone.

Molecular Properties

Compound Nameacetic acid;1-(4-hydroxy-3-methoxyphenyl)ethanone
PubChem CID66599170
Molecular FormulaC13H18O7
Molecular Weight286.28 g/mol
Exact Mass286.11
IUPAC Nameacetic acid;1-(4-hydroxy-3-methoxyphenyl)ethanone
SMILESCC(=O)O.CC(=O)O.COc1cc(C(C)=O)ccc1O
InChIInChI=1S/C9H10O3.2C2H4O2/c1-6(10)7-3-4-8(11)9(5-7)12-2;2*1-2(3)4/h3-5,11H,1-2H3;2*1H3,(H,3,4)
InChIKeyFYGRBCKRUNKVND-UHFFFAOYSA-N
XLogP1.79
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2,2,2-trideuterio-1-(4-hydroxy-3-methoxyphenyl)ethanone
CID 170987993
4-hydroxy-3-methoxybenzoic acid;hydrate
CID 118665847
acetic acid;2-methoxybenzene-1,4-diol
CID 70568459
benzoic acid;4-hydroxy-3-methoxybenzoic acid
CID 159798679
1,3-bis(4-hydroxy-3-methoxyphenyl)propane-1,3-dione
CID 143339753
(4-hydroxy-3-methoxybenzoyl)carbamic acid
CID 140993168
1-(2,5-dihydroxy-4-methoxyphenyl)ethanone;1-(2-hydroxy-4-methoxyphenyl)ethanone;1-(4-hydroxy-3-methoxyphenyl)ethanone
CID 71503461
3-acetamido-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;acetic acid
CID 70363535
1-(4-chloro-3-methoxyphenyl)ethanone
CID 18699227
2-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl chloride
CID 175204394
2-(4-hydroxy-3-methoxybenzoyl)oxyacetic acid
CID 134285063
(2S)-2-chloro-1-(4-hydroxy-3-methoxyphenyl)propan-1-one
CID 95423197

Frequently Asked Questions

What is the IUPAC name of acetic acid;1-(4-hydroxy-3-methoxyphenyl)ethanone?
The IUPAC name of acetic acid;1-(4-hydroxy-3-methoxyphenyl)ethanone (CID 66599170) is acetic acid;1-(4-hydroxy-3-methoxyphenyl)ethanone.
What is the SMILES notation for acetic acid;1-(4-hydroxy-3-methoxyphenyl)ethanone?
The canonical SMILES for acetic acid;1-(4-hydroxy-3-methoxyphenyl)ethanone is CC(=O)O.CC(=O)O.COc1cc(C(C)=O)ccc1O.
What is the InChIKey of acetic acid;1-(4-hydroxy-3-methoxyphenyl)ethanone?
The InChIKey is FYGRBCKRUNKVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3.2C2H4O2/c1-6(10)7-3-4-8(11)9(5-7)12-2;2*1-2(3)4/h3-5,11H,1-2H3;2*1H3,(H,3,4).
What are the key properties of acetic acid;1-(4-hydroxy-3-methoxyphenyl)ethanone?
acetic acid;1-(4-hydroxy-3-methoxyphenyl)ethanone has a molecular weight of 286.28 g/mol, XLogP of 1.79, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1-(4-hydroxy-3-methoxyphenyl)ethanone is sourced from PubChem (CID 66599170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).