(2R)-2-[(E)-4-butoxy-4-methylpent-2-enyl]-4-oxooxetane-2-carboxylic acid

C14H22O5 — CID 88964956

IUPAC(2R)-2-[(E)-4-butoxy-4-methylpent-2-enyl]-4-oxooxetane-2-carboxylic acid
SMILESCCCCOC(C)(C)/C=C/C[C@]1(C(=O)O)CC(=O)O1
InChIInChI=1S/C14H22O5/c1-4-5-9-18-13(2,3)7-6-8-14(12(16)17)10-11(15)19-14/h6-7H,4-5,8-10H2,1-3H3,(H,16,17)/b7-6+/t14-/m1/s1
InChIKeyCZDOQMRDUJWALG-PSKZRQQASA-N
MW270.32 g/mol
LogP2.30
Rot. Bonds8

About (2R)-2-[(E)-4-butoxy-4-methylpent-2-enyl]-4-oxooxetane-2-carboxylic acid

(2R)-2-[(E)-4-butoxy-4-methylpent-2-enyl]-4-oxooxetane-2-carboxylic acid (PubChem CID 88964956) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is (2R)-2-[(E)-4-butoxy-4-methylpent-2-enyl]-4-oxooxetane-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-[(E)-4-butoxy-4-methylpent-2-enyl]-4-oxooxetane-2-carboxylic acid
PubChem CID88964956
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Name(2R)-2-[(E)-4-butoxy-4-methylpent-2-enyl]-4-oxooxetane-2-carboxylic acid
SMILESCCCCOC(C)(C)/C=C/C[C@]1(C(=O)O)CC(=O)O1
InChIInChI=1S/C14H22O5/c1-4-5-9-18-13(2,3)7-6-8-14(12(16)17)10-11(15)19-14/h6-7H,4-5,8-10H2,1-3H3,(H,16,17)/b7-6+/t14-/m1/s1
InChIKeyCZDOQMRDUJWALG-PSKZRQQASA-N
XLogP2.30
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(E)-4-butoxy-4-methylpent-2-enyl]-4-oxooxetane-2-carboxylic acid?
The IUPAC name of (2R)-2-[(E)-4-butoxy-4-methylpent-2-enyl]-4-oxooxetane-2-carboxylic acid (CID 88964956) is (2R)-2-[(E)-4-butoxy-4-methylpent-2-enyl]-4-oxooxetane-2-carboxylic acid.
What is the SMILES notation for (2R)-2-[(E)-4-butoxy-4-methylpent-2-enyl]-4-oxooxetane-2-carboxylic acid?
The canonical SMILES for (2R)-2-[(E)-4-butoxy-4-methylpent-2-enyl]-4-oxooxetane-2-carboxylic acid is CCCCOC(C)(C)/C=C/C[C@]1(C(=O)O)CC(=O)O1.
What is the InChIKey of (2R)-2-[(E)-4-butoxy-4-methylpent-2-enyl]-4-oxooxetane-2-carboxylic acid?
The InChIKey is CZDOQMRDUJWALG-PSKZRQQASA-N. The full InChI is InChI=1S/C14H22O5/c1-4-5-9-18-13(2,3)7-6-8-14(12(16)17)10-11(15)19-14/h6-7H,4-5,8-10H2,1-3H3,(H,16,17)/b7-6+/t14-/m1/s1.
What are the key properties of (2R)-2-[(E)-4-butoxy-4-methylpent-2-enyl]-4-oxooxetane-2-carboxylic acid?
(2R)-2-[(E)-4-butoxy-4-methylpent-2-enyl]-4-oxooxetane-2-carboxylic acid has a molecular weight of 270.32 g/mol, XLogP of 2.30, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(E)-4-butoxy-4-methylpent-2-enyl]-4-oxooxetane-2-carboxylic acid is sourced from PubChem (CID 88964956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).