4-hydroxy-1-[(1R,3S)-3-propan-2-ylcyclohexyl]pentan-2-one

C14H26O2 — CID 157279519

IUPAC4-hydroxy-1-[(1R,3S)-3-propan-2-ylcyclohexyl]pentan-2-one
SMILESCC(O)CC(=O)C[C@@H]1CCC[C@H](C(C)C)C1
InChIInChI=1S/C14H26O2/c1-10(2)13-6-4-5-12(8-13)9-14(16)7-11(3)15/h10-13,15H,4-9H2,1-3H3/t11?,12-,13+/m1/s1
InChIKeyXBPOHGNGMMNONZ-HDYSRYHKSA-N
MW226.36 g/mol
LogP3.18
Rot. Bonds5

About 4-hydroxy-1-[(1R,3S)-3-propan-2-ylcyclohexyl]pentan-2-one

4-hydroxy-1-[(1R,3S)-3-propan-2-ylcyclohexyl]pentan-2-one (PubChem CID 157279519) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is 4-hydroxy-1-[(1R,3S)-3-propan-2-ylcyclohexyl]pentan-2-one.

Molecular Properties

Compound Name4-hydroxy-1-[(1R,3S)-3-propan-2-ylcyclohexyl]pentan-2-one
PubChem CID157279519
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Name4-hydroxy-1-[(1R,3S)-3-propan-2-ylcyclohexyl]pentan-2-one
SMILESCC(O)CC(=O)C[C@@H]1CCC[C@H](C(C)C)C1
InChIInChI=1S/C14H26O2/c1-10(2)13-6-4-5-12(8-13)9-14(16)7-11(3)15/h10-13,15H,4-9H2,1-3H3/t11?,12-,13+/m1/s1
InChIKeyXBPOHGNGMMNONZ-HDYSRYHKSA-N
XLogP3.18
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-[(1R,3S)-3-propan-2-ylcyclohexyl]pentan-2-one?
The IUPAC name of 4-hydroxy-1-[(1R,3S)-3-propan-2-ylcyclohexyl]pentan-2-one (CID 157279519) is 4-hydroxy-1-[(1R,3S)-3-propan-2-ylcyclohexyl]pentan-2-one.
What is the SMILES notation for 4-hydroxy-1-[(1R,3S)-3-propan-2-ylcyclohexyl]pentan-2-one?
The canonical SMILES for 4-hydroxy-1-[(1R,3S)-3-propan-2-ylcyclohexyl]pentan-2-one is CC(O)CC(=O)C[C@@H]1CCC[C@H](C(C)C)C1.
What is the InChIKey of 4-hydroxy-1-[(1R,3S)-3-propan-2-ylcyclohexyl]pentan-2-one?
The InChIKey is XBPOHGNGMMNONZ-HDYSRYHKSA-N. The full InChI is InChI=1S/C14H26O2/c1-10(2)13-6-4-5-12(8-13)9-14(16)7-11(3)15/h10-13,15H,4-9H2,1-3H3/t11?,12-,13+/m1/s1.
What are the key properties of 4-hydroxy-1-[(1R,3S)-3-propan-2-ylcyclohexyl]pentan-2-one?
4-hydroxy-1-[(1R,3S)-3-propan-2-ylcyclohexyl]pentan-2-one has a molecular weight of 226.36 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-[(1R,3S)-3-propan-2-ylcyclohexyl]pentan-2-one is sourced from PubChem (CID 157279519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).