methyl (3R)-4-methyl-3-[(3S)-2-oxooxan-3-yl]pentanoate

C12H20O4 — CID 15445979

IUPACmethyl (3R)-4-methyl-3-[(3S)-2-oxooxan-3-yl]pentanoate
SMILESCOC(=O)C[C@H](C(C)C)[C@@H]1CCCOC1=O
InChIInChI=1S/C12H20O4/c1-8(2)10(7-11(13)15-3)9-5-4-6-16-12(9)14/h8-10H,4-7H2,1-3H3/t9-,10+/m0/s1
InChIKeyPLGXSSXJPZTOIV-VHSXEESVSA-N
MW228.29 g/mol
LogP1.77
Rot. Bonds4

About methyl (3R)-4-methyl-3-[(3S)-2-oxooxan-3-yl]pentanoate

methyl (3R)-4-methyl-3-[(3S)-2-oxooxan-3-yl]pentanoate (PubChem CID 15445979) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is methyl (3R)-4-methyl-3-[(3S)-2-oxooxan-3-yl]pentanoate.

Molecular Properties

Compound Namemethyl (3R)-4-methyl-3-[(3S)-2-oxooxan-3-yl]pentanoate
PubChem CID15445979
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Namemethyl (3R)-4-methyl-3-[(3S)-2-oxooxan-3-yl]pentanoate
SMILESCOC(=O)C[C@H](C(C)C)[C@@H]1CCCOC1=O
InChIInChI=1S/C12H20O4/c1-8(2)10(7-11(13)15-3)9-5-4-6-16-12(9)14/h8-10H,4-7H2,1-3H3/t9-,10+/m0/s1
InChIKeyPLGXSSXJPZTOIV-VHSXEESVSA-N
XLogP1.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2H-Pyran-2-one, tetrahydro-5-pentyl-
CID 59609863
Trimethyl pentane-1,3,5-tricarboxylate
CID 225713
1,3-Diethyl cyclohexane-1,3-dicarboxylate
CID 143870
3-Nonyloxan-2-one
CID 68459488
2H-Pyran-2-one, 4-butyltetrahydro-
CID 12279383
4-Pentyloxan-2-one
CID 44578433
Trimethyl cyclohexane-1,3,5-tricarboxylate
CID 247401
Triethyl pentane-1,3,5-tricarboxylate
CID 96488
3-Pentyltetrahydro-2h-pyran-2-one
CID 122977
4-Hexyloxan-2-one
CID 14936438
4-Heptyloxan-2-one
CID 44578434
3-Heptyltetrahydro-2H-pyran-2-one
CID 108382

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-4-methyl-3-[(3S)-2-oxooxan-3-yl]pentanoate?
The IUPAC name of methyl (3R)-4-methyl-3-[(3S)-2-oxooxan-3-yl]pentanoate (CID 15445979) is methyl (3R)-4-methyl-3-[(3S)-2-oxooxan-3-yl]pentanoate.
What is the SMILES notation for methyl (3R)-4-methyl-3-[(3S)-2-oxooxan-3-yl]pentanoate?
The canonical SMILES for methyl (3R)-4-methyl-3-[(3S)-2-oxooxan-3-yl]pentanoate is COC(=O)C[C@H](C(C)C)[C@@H]1CCCOC1=O.
What is the InChIKey of methyl (3R)-4-methyl-3-[(3S)-2-oxooxan-3-yl]pentanoate?
The InChIKey is PLGXSSXJPZTOIV-VHSXEESVSA-N. The full InChI is InChI=1S/C12H20O4/c1-8(2)10(7-11(13)15-3)9-5-4-6-16-12(9)14/h8-10H,4-7H2,1-3H3/t9-,10+/m0/s1.
What are the key properties of methyl (3R)-4-methyl-3-[(3S)-2-oxooxan-3-yl]pentanoate?
methyl (3R)-4-methyl-3-[(3S)-2-oxooxan-3-yl]pentanoate has a molecular weight of 228.29 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-4-methyl-3-[(3S)-2-oxooxan-3-yl]pentanoate is sourced from PubChem (CID 15445979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).