hexadecan-2-one;3-undecylcyclopentan-1-one

C32H62O2 — CID 69382270

IUPAChexadecan-2-one;3-undecylcyclopentan-1-one
SMILESCCCCCCCCCCCC1CCC(=O)C1.CCCCCCCCCCCCCCC(C)=O
InChIInChI=1S/C16H30O.C16H32O/c1-2-3-4-5-6-7-8-9-10-11-15-12-13-16(17)14-15;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(2)17/h15H,2-14H2,1H3;3-15H2,1-2H3
InChIKeyQKVYLUQUWMSNOC-UHFFFAOYSA-N
MW478.85 g/mol
LogP10.94
Rot. Bonds23

About hexadecan-2-one;3-undecylcyclopentan-1-one

hexadecan-2-one;3-undecylcyclopentan-1-one (PubChem CID 69382270) has the molecular formula C32H62O2 and a molecular weight of 478.85 g/mol. Its IUPAC name is hexadecan-2-one;3-undecylcyclopentan-1-one.

Molecular Properties

Compound Namehexadecan-2-one;3-undecylcyclopentan-1-one
PubChem CID69382270
Molecular FormulaC32H62O2
Molecular Weight478.85 g/mol
Exact Mass478.47
IUPAC Namehexadecan-2-one;3-undecylcyclopentan-1-one
SMILESCCCCCCCCCCCC1CCC(=O)C1.CCCCCCCCCCCCCCC(C)=O
InChIInChI=1S/C16H30O.C16H32O/c1-2-3-4-5-6-7-8-9-10-11-15-12-13-16(17)14-15;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(2)17/h15H,2-14H2,1H3;3-15H2,1-2H3
InChIKeyQKVYLUQUWMSNOC-UHFFFAOYSA-N
XLogP10.94
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.85
LogP ≤ 510.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-pentylcyclopentan-1-one
CID 11040911
(3S)-3-hexylcyclohexan-1-one
CID 15091678
3-octylcyclohexan-1-one
CID 11830718
4-decylcyclohexan-1-one
CID 13479948
4-[2-(4-heptylcyclohexyl)ethyl]cyclohexan-1-one
CID 15006713
5-tridecylcyclohexane-1,3-dione
CID 71394051
(3S)-3-(3-methyldecyl)cyclopentan-1-one
CID 142057625
3-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]cyclopentan-1-one
CID 144503975
nonan-2-one
CID 13187
decan-2-one
CID 12741
octadecakis(hexane);nonan-2-one
CID 173226284
nonatriacontan-2-one
CID 141365496

Frequently Asked Questions

What is the IUPAC name of hexadecan-2-one;3-undecylcyclopentan-1-one?
The IUPAC name of hexadecan-2-one;3-undecylcyclopentan-1-one (CID 69382270) is hexadecan-2-one;3-undecylcyclopentan-1-one.
What is the SMILES notation for hexadecan-2-one;3-undecylcyclopentan-1-one?
The canonical SMILES for hexadecan-2-one;3-undecylcyclopentan-1-one is CCCCCCCCCCCC1CCC(=O)C1.CCCCCCCCCCCCCCC(C)=O.
What is the InChIKey of hexadecan-2-one;3-undecylcyclopentan-1-one?
The InChIKey is QKVYLUQUWMSNOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O.C16H32O/c1-2-3-4-5-6-7-8-9-10-11-15-12-13-16(17)14-15;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(2)17/h15H,2-14H2,1H3;3-15H2,1-2H3.
What are the key properties of hexadecan-2-one;3-undecylcyclopentan-1-one?
hexadecan-2-one;3-undecylcyclopentan-1-one has a molecular weight of 478.85 g/mol, XLogP of 10.94, 23 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecan-2-one;3-undecylcyclopentan-1-one is sourced from PubChem (CID 69382270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).