cis-(2S,5R)-2-(hydroxymethyl)-5-methyl-2-nonylcyclopentan-1-one

C16H30O2 — CID 10858036

IUPACcis-(2S,5R)-2-(hydroxymethyl)-5-methyl-2-nonylcyclopentan-1-one
SMILESCCCCCCCCC[C@@]1(CO)CC[C@@H](C)C1=O
InChIInChI=1S/C16H30O2/c1-3-4-5-6-7-8-9-11-16(13-17)12-10-14(2)15(16)18/h14,17H,3-13H2,1-2H3/t14-,16+/m1/s1
InChIKeyJMFBAYAPNXKLLE-ZBFHGGJFSA-N
MW254.41 g/mol
LogP4.10
Rot. Bonds9

About cis-(2S,5R)-2-(hydroxymethyl)-5-methyl-2-nonylcyclopentan-1-one

cis-(2S,5R)-2-(hydroxymethyl)-5-methyl-2-nonylcyclopentan-1-one (PubChem CID 10858036) has the molecular formula C16H30O2 and a molecular weight of 254.41 g/mol. Its IUPAC name is cis-(2S,5R)-2-(hydroxymethyl)-5-methyl-2-nonylcyclopentan-1-one.

Molecular Properties

Compound Namecis-(2S,5R)-2-(hydroxymethyl)-5-methyl-2-nonylcyclopentan-1-one
PubChem CID10858036
Molecular FormulaC16H30O2
Molecular Weight254.41 g/mol
Exact Mass254.22
IUPAC Namecis-(2S,5R)-2-(hydroxymethyl)-5-methyl-2-nonylcyclopentan-1-one
SMILESCCCCCCCCC[C@@]1(CO)CC[C@@H](C)C1=O
InChIInChI=1S/C16H30O2/c1-3-4-5-6-7-8-9-11-16(13-17)12-10-14(2)15(16)18/h14,17H,3-13H2,1-2H3/t14-,16+/m1/s1
InChIKeyJMFBAYAPNXKLLE-ZBFHGGJFSA-N
XLogP4.10
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.41
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-(2S,5R)-2-(hydroxymethyl)-5-methyl-2-nonylcyclopentan-1-one?
The IUPAC name of cis-(2S,5R)-2-(hydroxymethyl)-5-methyl-2-nonylcyclopentan-1-one (CID 10858036) is cis-(2S,5R)-2-(hydroxymethyl)-5-methyl-2-nonylcyclopentan-1-one.
What is the SMILES notation for cis-(2S,5R)-2-(hydroxymethyl)-5-methyl-2-nonylcyclopentan-1-one?
The canonical SMILES for cis-(2S,5R)-2-(hydroxymethyl)-5-methyl-2-nonylcyclopentan-1-one is CCCCCCCCC[C@@]1(CO)CC[C@@H](C)C1=O.
What is the InChIKey of cis-(2S,5R)-2-(hydroxymethyl)-5-methyl-2-nonylcyclopentan-1-one?
The InChIKey is JMFBAYAPNXKLLE-ZBFHGGJFSA-N. The full InChI is InChI=1S/C16H30O2/c1-3-4-5-6-7-8-9-11-16(13-17)12-10-14(2)15(16)18/h14,17H,3-13H2,1-2H3/t14-,16+/m1/s1.
What are the key properties of cis-(2S,5R)-2-(hydroxymethyl)-5-methyl-2-nonylcyclopentan-1-one?
cis-(2S,5R)-2-(hydroxymethyl)-5-methyl-2-nonylcyclopentan-1-one has a molecular weight of 254.41 g/mol, XLogP of 4.10, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2S,5R)-2-(hydroxymethyl)-5-methyl-2-nonylcyclopentan-1-one is sourced from PubChem (CID 10858036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).