[(2R)-2-[(1S,3S,4R)-4-methyl-2-oxo-3-(3-oxobutyl)cyclohexyl]propyl] formate

C15H24O4 — CID 10563840

IUPAC[(2R)-2-[(1S,3S,4R)-4-methyl-2-oxo-3-(3-oxobutyl)cyclohexyl]propyl] formate
SMILESCC(=O)CC[C@@H]1C(=O)[C@H]([C@@H](C)COC=O)CC[C@H]1C
InChIInChI=1S/C15H24O4/c1-10-4-6-14(11(2)8-19-9-16)15(18)13(10)7-5-12(3)17/h9-11,13-14H,4-8H2,1-3H3/t10-,11+,13+,14+/m1/s1
InChIKeyPHOZAQZIHUYNHM-XWUBHJNHSA-N
MW268.35 g/mol
LogP2.40
Rot. Bonds7

About [(2R)-2-[(1S,3S,4R)-4-methyl-2-oxo-3-(3-oxobutyl)cyclohexyl]propyl] formate

[(2R)-2-[(1S,3S,4R)-4-methyl-2-oxo-3-(3-oxobutyl)cyclohexyl]propyl] formate (PubChem CID 10563840) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is [(2R)-2-[(1S,3S,4R)-4-methyl-2-oxo-3-(3-oxobutyl)cyclohexyl]propyl] formate.

Molecular Properties

Compound Name[(2R)-2-[(1S,3S,4R)-4-methyl-2-oxo-3-(3-oxobutyl)cyclohexyl]propyl] formate
PubChem CID10563840
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name[(2R)-2-[(1S,3S,4R)-4-methyl-2-oxo-3-(3-oxobutyl)cyclohexyl]propyl] formate
SMILESCC(=O)CC[C@@H]1C(=O)[C@H]([C@@H](C)COC=O)CC[C@H]1C
InChIInChI=1S/C15H24O4/c1-10-4-6-14(11(2)8-19-9-16)15(18)13(10)7-5-12(3)17/h9-11,13-14H,4-8H2,1-3H3/t10-,11+,13+,14+/m1/s1
InChIKeyPHOZAQZIHUYNHM-XWUBHJNHSA-N
XLogP2.40
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(1S,3S,4R)-4-methyl-2-oxo-3-(3-oxobutyl)cyclohexyl]propyl] formate?
The IUPAC name of [(2R)-2-[(1S,3S,4R)-4-methyl-2-oxo-3-(3-oxobutyl)cyclohexyl]propyl] formate (CID 10563840) is [(2R)-2-[(1S,3S,4R)-4-methyl-2-oxo-3-(3-oxobutyl)cyclohexyl]propyl] formate.
What is the SMILES notation for [(2R)-2-[(1S,3S,4R)-4-methyl-2-oxo-3-(3-oxobutyl)cyclohexyl]propyl] formate?
The canonical SMILES for [(2R)-2-[(1S,3S,4R)-4-methyl-2-oxo-3-(3-oxobutyl)cyclohexyl]propyl] formate is CC(=O)CC[C@@H]1C(=O)[C@H]([C@@H](C)COC=O)CC[C@H]1C.
What is the InChIKey of [(2R)-2-[(1S,3S,4R)-4-methyl-2-oxo-3-(3-oxobutyl)cyclohexyl]propyl] formate?
The InChIKey is PHOZAQZIHUYNHM-XWUBHJNHSA-N. The full InChI is InChI=1S/C15H24O4/c1-10-4-6-14(11(2)8-19-9-16)15(18)13(10)7-5-12(3)17/h9-11,13-14H,4-8H2,1-3H3/t10-,11+,13+,14+/m1/s1.
What are the key properties of [(2R)-2-[(1S,3S,4R)-4-methyl-2-oxo-3-(3-oxobutyl)cyclohexyl]propyl] formate?
[(2R)-2-[(1S,3S,4R)-4-methyl-2-oxo-3-(3-oxobutyl)cyclohexyl]propyl] formate has a molecular weight of 268.35 g/mol, XLogP of 2.40, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(1S,3S,4R)-4-methyl-2-oxo-3-(3-oxobutyl)cyclohexyl]propyl] formate is sourced from PubChem (CID 10563840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).