4-methoxy-2-[(2S,4S)-2-methyloxan-4-yl]-4-oxobutanoic acid

C11H18O5 — CID 58498767

IUPAC4-methoxy-2-[(2S,4S)-2-methyloxan-4-yl]-4-oxobutanoic acid
SMILESCOC(=O)CC(C(=O)O)[C@H]1CCO[C@@H](C)C1
InChIInChI=1S/C11H18O5/c1-7-5-8(3-4-16-7)9(11(13)14)6-10(12)15-2/h7-9H,3-6H2,1-2H3,(H,13,14)/t7-,8-,9?/m0/s1
InChIKeyPGVXUNULNNDNHT-JVIMKECRSA-N
MW230.26 g/mol
LogP1.07
Rot. Bonds4

About 4-methoxy-2-[(2S,4S)-2-methyloxan-4-yl]-4-oxobutanoic acid

4-methoxy-2-[(2S,4S)-2-methyloxan-4-yl]-4-oxobutanoic acid (PubChem CID 58498767) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is 4-methoxy-2-[(2S,4S)-2-methyloxan-4-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-methoxy-2-[(2S,4S)-2-methyloxan-4-yl]-4-oxobutanoic acid
PubChem CID58498767
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Name4-methoxy-2-[(2S,4S)-2-methyloxan-4-yl]-4-oxobutanoic acid
SMILESCOC(=O)CC(C(=O)O)[C@H]1CCO[C@@H](C)C1
InChIInChI=1S/C11H18O5/c1-7-5-8(3-4-16-7)9(11(13)14)6-10(12)15-2/h7-9H,3-6H2,1-2H3,(H,13,14)/t7-,8-,9?/m0/s1
InChIKeyPGVXUNULNNDNHT-JVIMKECRSA-N
XLogP1.07
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 86973
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CID 3242755
4-(Acetyloxy)cyclohexanecarboxylic acid
CID 759245
Rac-(1r,4r)-4-(pentyloxy)cyclohexane-1-carboxylic acid
CID 15491616
4-Ethoxycyclohexane-1-carboxylic acid
CID 21196867
2-(2-Ethyloxan-4-yl)acetic acid
CID 22235158
2-[(2R,6S)-2,6-dimethyloxan-4-yl]acetic acid
CID 51980073
4-(2-Methoxyethoxy)cyclohexane-1-carboxylic acid
CID 56622042
4-Hydroxy-cyclopentane-1,2-dicarboxylic acid, dimethyl ester
CID 560100
Acaranoic acid
CID 101967122
2-[2-(Propan-2-yl)oxan-4-yl]acetic acid
CID 64099713

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[(2S,4S)-2-methyloxan-4-yl]-4-oxobutanoic acid?
The IUPAC name of 4-methoxy-2-[(2S,4S)-2-methyloxan-4-yl]-4-oxobutanoic acid (CID 58498767) is 4-methoxy-2-[(2S,4S)-2-methyloxan-4-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-methoxy-2-[(2S,4S)-2-methyloxan-4-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-methoxy-2-[(2S,4S)-2-methyloxan-4-yl]-4-oxobutanoic acid is COC(=O)CC(C(=O)O)[C@H]1CCO[C@@H](C)C1.
What is the InChIKey of 4-methoxy-2-[(2S,4S)-2-methyloxan-4-yl]-4-oxobutanoic acid?
The InChIKey is PGVXUNULNNDNHT-JVIMKECRSA-N. The full InChI is InChI=1S/C11H18O5/c1-7-5-8(3-4-16-7)9(11(13)14)6-10(12)15-2/h7-9H,3-6H2,1-2H3,(H,13,14)/t7-,8-,9?/m0/s1.
What are the key properties of 4-methoxy-2-[(2S,4S)-2-methyloxan-4-yl]-4-oxobutanoic acid?
4-methoxy-2-[(2S,4S)-2-methyloxan-4-yl]-4-oxobutanoic acid has a molecular weight of 230.26 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[(2S,4S)-2-methyloxan-4-yl]-4-oxobutanoic acid is sourced from PubChem (CID 58498767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).