2-hexyl-2,5,5-trimethylcyclopentan-1-one

C14H26O — CID 23346843

IUPAC2-hexyl-2,5,5-trimethylcyclopentan-1-one
SMILESCCCCCCC1(C)CCC(C)(C)C1=O
InChIInChI=1S/C14H26O/c1-5-6-7-8-9-14(4)11-10-13(2,3)12(14)15/h5-11H2,1-4H3
InChIKeyMPCDQGBIWHQWPV-UHFFFAOYSA-N
MW210.36 g/mol
LogP4.35
Rot. Bonds5

About 2-hexyl-2,5,5-trimethylcyclopentan-1-one

2-hexyl-2,5,5-trimethylcyclopentan-1-one (PubChem CID 23346843) has the molecular formula C14H26O and a molecular weight of 210.36 g/mol. Its IUPAC name is 2-hexyl-2,5,5-trimethylcyclopentan-1-one.

Molecular Properties

Compound Name2-hexyl-2,5,5-trimethylcyclopentan-1-one
PubChem CID23346843
Molecular FormulaC14H26O
Molecular Weight210.36 g/mol
Exact Mass210.20
IUPAC Name2-hexyl-2,5,5-trimethylcyclopentan-1-one
SMILESCCCCCCC1(C)CCC(C)(C)C1=O
InChIInChI=1S/C14H26O/c1-5-6-7-8-9-14(4)11-10-13(2,3)12(14)15/h5-11H2,1-4H3
InChIKeyMPCDQGBIWHQWPV-UHFFFAOYSA-N
XLogP4.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.36
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-hex-3-enyl]-2,5,5-trimethylcyclopentan-1-one
CID 166064195
(2S)-2-decyl-2-methylcyclohexan-1-one
CID 102124069
3-methyl-3-undecyloxolane-2,5-dione
CID 139886966
2,2,5-trimethyl-5-pentanoylcyclopentan-1-one
CID 168860214
(3R)-3-methyl-3-pentadecyloxiran-2-one
CID 140973350
1-methyl-1-pentylcyclopropane
CID 524644
pentane;3,3,6,6-tetramethylazepan-2-one
CID 142516507
(2S)-2-butyl-2-methylcyclohexan-1-one
CID 10080777
(3R)-3-methyl-3-[10-[(3R)-3-methyl-2-oxooxolan-3-yl]decyl]oxolan-2-one
CID 129405766
(3S)-3-methyl-3-pentyloxiran-2-one
CID 140973351
1-methyl-1-undecylcyclohexane
CID 86137257
1-butyl-3,3-dimethyl-2-oxocyclohexane-1-carbonitrile
CID 79855839

Frequently Asked Questions

What is the IUPAC name of 2-hexyl-2,5,5-trimethylcyclopentan-1-one?
The IUPAC name of 2-hexyl-2,5,5-trimethylcyclopentan-1-one (CID 23346843) is 2-hexyl-2,5,5-trimethylcyclopentan-1-one.
What is the SMILES notation for 2-hexyl-2,5,5-trimethylcyclopentan-1-one?
The canonical SMILES for 2-hexyl-2,5,5-trimethylcyclopentan-1-one is CCCCCCC1(C)CCC(C)(C)C1=O.
What is the InChIKey of 2-hexyl-2,5,5-trimethylcyclopentan-1-one?
The InChIKey is MPCDQGBIWHQWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O/c1-5-6-7-8-9-14(4)11-10-13(2,3)12(14)15/h5-11H2,1-4H3.
What are the key properties of 2-hexyl-2,5,5-trimethylcyclopentan-1-one?
2-hexyl-2,5,5-trimethylcyclopentan-1-one has a molecular weight of 210.36 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-2,5,5-trimethylcyclopentan-1-one is sourced from PubChem (CID 23346843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).