(3R)-3-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]butanoic acid

C11H18O3 — CID 162966177

IUPAC(3R)-3-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]butanoic acid
SMILESC=C[C@@]1(C)CC[C@@H]([C@H](C)CC(=O)O)O1
InChIInChI=1S/C11H18O3/c1-4-11(3)6-5-9(14-11)8(2)7-10(12)13/h4,8-9H,1,5-7H2,2-3H3,(H,12,13)/t8-,9+,11+/m1/s1
InChIKeyNAJZTTOYWJQEQW-YWVKMMECSA-N
MW198.26 g/mol
LogP2.22
Rot. Bonds4

About (3R)-3-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]butanoic acid

(3R)-3-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]butanoic acid (PubChem CID 162966177) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is (3R)-3-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]butanoic acid.

Molecular Properties

Compound Name(3R)-3-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]butanoic acid
PubChem CID162966177
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name(3R)-3-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]butanoic acid
SMILESC=C[C@@]1(C)CC[C@@H]([C@H](C)CC(=O)O)O1
InChIInChI=1S/C11H18O3/c1-4-11(3)6-5-9(14-11)8(2)7-10(12)13/h4,8-9H,1,5-7H2,2-3H3,(H,12,13)/t8-,9+,11+/m1/s1
InChIKeyNAJZTTOYWJQEQW-YWVKMMECSA-N
XLogP2.22
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(5-Ethenyl-5-methyloxolan-2-yl)-3-hydroxypropanoic acid
CID 44566293
(2S)-2-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]propanoic acid
CID 102174448
(2R)-2-[(2R,5S)-5-ethenyl-5-methyloxolan-2-yl]propanoic acid
CID 131221986
(2S)-2-[(2R,5R)-5-ethenyl-5-methyloxolan-2-yl]-3-hydroxypropanoic acid
CID 162875437
(3S,3aS,4S,7R,10E,11aS)-4,7-dihydroxy-3-methyl-3a,4,5,6,7,8,9,11a-octahydro-3H-cyclodeca[b]furan-2-one
CID 162967702
ethyl (2S)-2-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]propanoate
CID 134828047
(2S)-2-methyl-6-[(2S,3S,5S)-3-methyl-5-prop-2-enyloxolan-2-yl]hexanoic acid
CID 11161135
(4S,5S)-5-but-3-enyl-4-[(1S)-1-hydroxypent-4-enyl]oxolan-2-one
CID 12000592
ethyl 4-[(3S,5R)-5-ethenyloxolan-3-yl]butanoate
CID 15953735
ethyl (2S)-2-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]propanoate
CID 42642693
5-But-3-enyl-4-(1-hydroxypent-4-enyl)oxolan-2-one
CID 73174446
(2R)-2-methyl-6-[(2S,3S,5S)-3-methyl-5-prop-2-enyloxolan-2-yl]hexanoic acid
CID 135041240

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]butanoic acid?
The IUPAC name of (3R)-3-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]butanoic acid (CID 162966177) is (3R)-3-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]butanoic acid.
What is the SMILES notation for (3R)-3-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]butanoic acid?
The canonical SMILES for (3R)-3-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]butanoic acid is C=C[C@@]1(C)CC[C@@H]([C@H](C)CC(=O)O)O1.
What is the InChIKey of (3R)-3-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]butanoic acid?
The InChIKey is NAJZTTOYWJQEQW-YWVKMMECSA-N. The full InChI is InChI=1S/C11H18O3/c1-4-11(3)6-5-9(14-11)8(2)7-10(12)13/h4,8-9H,1,5-7H2,2-3H3,(H,12,13)/t8-,9+,11+/m1/s1.
What are the key properties of (3R)-3-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]butanoic acid?
(3R)-3-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]butanoic acid has a molecular weight of 198.26 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]butanoic acid is sourced from PubChem (CID 162966177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).