(4R)-4-hexylcyclopentane-1,3-dione

C11H18O2 — CID 162980596

IUPAC(4R)-4-hexylcyclopentane-1,3-dione
SMILESCCCCCC[C@@H]1CC(=O)CC1=O
InChIInChI=1S/C11H18O2/c1-2-3-4-5-6-9-7-10(12)8-11(9)13/h9H,2-8H2,1H3/t9-/m1/s1
InChIKeyXVMHOOYMJFUEQW-SECBINFHSA-N
MW182.26 g/mol
LogP2.51
Rot. Bonds5

About (4R)-4-hexylcyclopentane-1,3-dione

(4R)-4-hexylcyclopentane-1,3-dione (PubChem CID 162980596) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is (4R)-4-hexylcyclopentane-1,3-dione.

Molecular Properties

Compound Name(4R)-4-hexylcyclopentane-1,3-dione
PubChem CID162980596
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name(4R)-4-hexylcyclopentane-1,3-dione
SMILESCCCCCC[C@@H]1CC(=O)CC1=O
InChIInChI=1S/C11H18O2/c1-2-3-4-5-6-9-7-10(12)8-11(9)13/h9H,2-8H2,1H3/t9-/m1/s1
InChIKeyXVMHOOYMJFUEQW-SECBINFHSA-N
XLogP2.51
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Related Compounds

2-pentadecylcyclopropan-1-one
CID 70874004
5-tridecylcyclohexane-1,3-dione
CID 71394051
2-decylcyclopentan-1-one
CID 12823821
1-heptyl-2-methylidenecyclopropane
CID 173435427
cis-(3R,4S)-3-hexyl-4-propylcyclopentan-1-one
CID 134987220
(3R)-3-hexyloxolane-2,5-dione
CID 3084893
3-dotriacontyloxolane-2,5-dione
CID 14694279
3-tetratetracontyloxolane-2,5-dione
CID 14694291
3-hexylpyrrolidine-2,5-dione;hydrochloride
CID 70281671
ethyl 2-nonyl-4,6-dioxocyclohexane-1-carboxylate
CID 71394059
heptanoic acid;4-hydroxycyclopentane-1,3-dione
CID 19367742
4-undecylcyclopentane-1,2-dione
CID 54303237

Frequently Asked Questions

What is the IUPAC name of (4R)-4-hexylcyclopentane-1,3-dione?
The IUPAC name of (4R)-4-hexylcyclopentane-1,3-dione (CID 162980596) is (4R)-4-hexylcyclopentane-1,3-dione.
What is the SMILES notation for (4R)-4-hexylcyclopentane-1,3-dione?
The canonical SMILES for (4R)-4-hexylcyclopentane-1,3-dione is CCCCCC[C@@H]1CC(=O)CC1=O.
What is the InChIKey of (4R)-4-hexylcyclopentane-1,3-dione?
The InChIKey is XVMHOOYMJFUEQW-SECBINFHSA-N. The full InChI is InChI=1S/C11H18O2/c1-2-3-4-5-6-9-7-10(12)8-11(9)13/h9H,2-8H2,1H3/t9-/m1/s1.
What are the key properties of (4R)-4-hexylcyclopentane-1,3-dione?
(4R)-4-hexylcyclopentane-1,3-dione has a molecular weight of 182.26 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-hexylcyclopentane-1,3-dione is sourced from PubChem (CID 162980596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).