(2R,5R)-5-methyl-2-pentyl-3,11-dioxabicyclo[6.2.1]undecane-4,6-dione

C15H24O4 — CID 53307528

IUPAC(2R,5R)-5-methyl-2-pentyl-3,11-dioxabicyclo[6.2.1]undecane-4,6-dione
SMILESCCCCC[C@H]1OC(=O)[C@H](C)C(=O)CC2CCC1O2
InChIInChI=1S/C15H24O4/c1-3-4-5-6-13-14-8-7-11(18-14)9-12(16)10(2)15(17)19-13/h10-11,13-14H,3-9H2,1-2H3/t10-,11?,13-,14?/m1/s1
InChIKeyCYCBXRCNOSGYGS-MLWDRFBSSA-N
MW268.35 g/mol
LogP2.63
Rot. Bonds4

About (2R,5R)-5-methyl-2-pentyl-3,11-dioxabicyclo[6.2.1]undecane-4,6-dione

(2R,5R)-5-methyl-2-pentyl-3,11-dioxabicyclo[6.2.1]undecane-4,6-dione (PubChem CID 53307528) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is (2R,5R)-5-methyl-2-pentyl-3,11-dioxabicyclo[6.2.1]undecane-4,6-dione.

Molecular Properties

Compound Name(2R,5R)-5-methyl-2-pentyl-3,11-dioxabicyclo[6.2.1]undecane-4,6-dione
PubChem CID53307528
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name(2R,5R)-5-methyl-2-pentyl-3,11-dioxabicyclo[6.2.1]undecane-4,6-dione
SMILESCCCCC[C@H]1OC(=O)[C@H](C)C(=O)CC2CCC1O2
InChIInChI=1S/C15H24O4/c1-3-4-5-6-13-14-8-7-11(18-14)9-12(16)10(2)15(17)19-13/h10-11,13-14H,3-9H2,1-2H3/t10-,11?,13-,14?/m1/s1
InChIKeyCYCBXRCNOSGYGS-MLWDRFBSSA-N
XLogP2.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,5R)-5-methyl-2-pentyl-3,11-dioxabicyclo[6.2.1]undecane-4,6-dione?
The IUPAC name of (2R,5R)-5-methyl-2-pentyl-3,11-dioxabicyclo[6.2.1]undecane-4,6-dione (CID 53307528) is (2R,5R)-5-methyl-2-pentyl-3,11-dioxabicyclo[6.2.1]undecane-4,6-dione.
What is the SMILES notation for (2R,5R)-5-methyl-2-pentyl-3,11-dioxabicyclo[6.2.1]undecane-4,6-dione?
The canonical SMILES for (2R,5R)-5-methyl-2-pentyl-3,11-dioxabicyclo[6.2.1]undecane-4,6-dione is CCCCC[C@H]1OC(=O)[C@H](C)C(=O)CC2CCC1O2.
What is the InChIKey of (2R,5R)-5-methyl-2-pentyl-3,11-dioxabicyclo[6.2.1]undecane-4,6-dione?
The InChIKey is CYCBXRCNOSGYGS-MLWDRFBSSA-N. The full InChI is InChI=1S/C15H24O4/c1-3-4-5-6-13-14-8-7-11(18-14)9-12(16)10(2)15(17)19-13/h10-11,13-14H,3-9H2,1-2H3/t10-,11?,13-,14?/m1/s1.
What are the key properties of (2R,5R)-5-methyl-2-pentyl-3,11-dioxabicyclo[6.2.1]undecane-4,6-dione?
(2R,5R)-5-methyl-2-pentyl-3,11-dioxabicyclo[6.2.1]undecane-4,6-dione has a molecular weight of 268.35 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-5-methyl-2-pentyl-3,11-dioxabicyclo[6.2.1]undecane-4,6-dione is sourced from PubChem (CID 53307528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).