4-undecylcyclopentane-1,2-dione

C16H28O2 — CID 54303237

IUPAC4-undecylcyclopentane-1,2-dione
SMILESCCCCCCCCCCCC1CC(=O)C(=O)C1
InChIInChI=1S/C16H28O2/c1-2-3-4-5-6-7-8-9-10-11-14-12-15(17)16(18)13-14/h14H,2-13H2,1H3
InChIKeySFRWECISGLBCNV-UHFFFAOYSA-N
MW252.40 g/mol
LogP4.46
Rot. Bonds10

About 4-undecylcyclopentane-1,2-dione

4-undecylcyclopentane-1,2-dione (PubChem CID 54303237) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is 4-undecylcyclopentane-1,2-dione.

Molecular Properties

Compound Name4-undecylcyclopentane-1,2-dione
PubChem CID54303237
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name4-undecylcyclopentane-1,2-dione
SMILESCCCCCCCCCCCC1CC(=O)C(=O)C1
InChIInChI=1S/C16H28O2/c1-2-3-4-5-6-7-8-9-10-11-14-12-15(17)16(18)13-14/h14H,2-13H2,1H3
InChIKeySFRWECISGLBCNV-UHFFFAOYSA-N
XLogP4.46
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

5-tridecylcyclohexane-1,3-dione
CID 71394051
2-bromo-3-hydroxy-5-pentylcyclohex-2-en-1-one
CID 12757810
4-nonylpyrrolidin-2-one
CID 143116205
4-hexylpyrrolidin-2-one
CID 18921442
2-[(Z)-N-ethoxy-C-ethylcarbonimidoyl]-5-hexyl-3-hydroxycyclohex-2-en-1-one
CID 135556893
2-pentadecylcyclopropan-1-one
CID 70874004
4-decylcyclohexan-1-one
CID 13479948
(3S)-3-hexylcyclohexan-1-one
CID 15091678
4-dodecyl-1-methylpyrrolidin-2-one
CID 175232910
3-octylcyclohexan-1-one
CID 11830718
1-(chloro(113C)methylidene)-3-hexylcyclobutane
CID 10797681
3-pentylcyclopentan-1-one
CID 11040911

Frequently Asked Questions

What is the IUPAC name of 4-undecylcyclopentane-1,2-dione?
The IUPAC name of 4-undecylcyclopentane-1,2-dione (CID 54303237) is 4-undecylcyclopentane-1,2-dione.
What is the SMILES notation for 4-undecylcyclopentane-1,2-dione?
The canonical SMILES for 4-undecylcyclopentane-1,2-dione is CCCCCCCCCCCC1CC(=O)C(=O)C1.
What is the InChIKey of 4-undecylcyclopentane-1,2-dione?
The InChIKey is SFRWECISGLBCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O2/c1-2-3-4-5-6-7-8-9-10-11-14-12-15(17)16(18)13-14/h14H,2-13H2,1H3.
What are the key properties of 4-undecylcyclopentane-1,2-dione?
4-undecylcyclopentane-1,2-dione has a molecular weight of 252.40 g/mol, XLogP of 4.46, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-undecylcyclopentane-1,2-dione is sourced from PubChem (CID 54303237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).