2-[(2R,6S)-2,6-dimethyloxan-4-yl]butanoic acid

C11H20O3 — CID 165463086

IUPAC2-[(2R,6S)-2,6-dimethyloxan-4-yl]butanoic acid
SMILESCCC(C(=O)O)C1C[C@@H](C)O[C@@H](C)C1
InChIInChI=1S/C11H20O3/c1-4-10(11(12)13)9-5-7(2)14-8(3)6-9/h7-10H,4-6H2,1-3H3,(H,12,13)/t7-,8+,9?,10?
InChIKeyBEYPESWGSBRPEX-BQKDNTBBSA-N
MW200.28 g/mol
LogP2.30
Rot. Bonds3

About 2-[(2R,6S)-2,6-dimethyloxan-4-yl]butanoic acid

2-[(2R,6S)-2,6-dimethyloxan-4-yl]butanoic acid (PubChem CID 165463086) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is 2-[(2R,6S)-2,6-dimethyloxan-4-yl]butanoic acid.

Molecular Properties

Compound Name2-[(2R,6S)-2,6-dimethyloxan-4-yl]butanoic acid
PubChem CID165463086
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Name2-[(2R,6S)-2,6-dimethyloxan-4-yl]butanoic acid
SMILESCCC(C(=O)O)C1C[C@@H](C)O[C@@H](C)C1
InChIInChI=1S/C11H20O3/c1-4-10(11(12)13)9-5-7(2)14-8(3)6-9/h7-10H,4-6H2,1-3H3,(H,12,13)/t7-,8+,9?,10?
InChIKeyBEYPESWGSBRPEX-BQKDNTBBSA-N
XLogP2.30
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-cycloheptylbutanoic acid
CID 79007061
CID 173256646
CID 173256646
2-(5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl)butanoic acid
CID 67432796
2-(oxan-3-yl)butanoic acid
CID 82411862
2-(3,3,5,5-tetramethylcyclohexyl)butanoic acid
CID 139912001
(2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetic acid
CID 66746681
(2S)-2-[(3R)-pyrrolidin-3-yl]butanoic acid
CID 96735707
2-[(3S)-pyrrolidin-3-yl]butanoic acid
CID 166105507
2-[(2R)-2,6-dimethyloxan-4-yl]acetic acid
CID 154927365
(2S)-2-[(3R,4R,5S,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]butanoic acid
CID 172839368
2-[(2S,3R,4R,5S,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]butanoic acid
CID 156573028
1-O-benzyl 4-O-methyl (2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]butanedioate
CID 158886602

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,6S)-2,6-dimethyloxan-4-yl]butanoic acid?
The IUPAC name of 2-[(2R,6S)-2,6-dimethyloxan-4-yl]butanoic acid (CID 165463086) is 2-[(2R,6S)-2,6-dimethyloxan-4-yl]butanoic acid.
What is the SMILES notation for 2-[(2R,6S)-2,6-dimethyloxan-4-yl]butanoic acid?
The canonical SMILES for 2-[(2R,6S)-2,6-dimethyloxan-4-yl]butanoic acid is CCC(C(=O)O)C1C[C@@H](C)O[C@@H](C)C1.
What is the InChIKey of 2-[(2R,6S)-2,6-dimethyloxan-4-yl]butanoic acid?
The InChIKey is BEYPESWGSBRPEX-BQKDNTBBSA-N. The full InChI is InChI=1S/C11H20O3/c1-4-10(11(12)13)9-5-7(2)14-8(3)6-9/h7-10H,4-6H2,1-3H3,(H,12,13)/t7-,8+,9?,10?.
What are the key properties of 2-[(2R,6S)-2,6-dimethyloxan-4-yl]butanoic acid?
2-[(2R,6S)-2,6-dimethyloxan-4-yl]butanoic acid has a molecular weight of 200.28 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,6S)-2,6-dimethyloxan-4-yl]butanoic acid is sourced from PubChem (CID 165463086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).