(3R)-3-[4-(1,3-dioxan-2-yl)butyl]-3-methylcyclopentan-1-one

C14H24O3 — CID 134963486

IUPAC(3R)-3-[4-(1,3-dioxan-2-yl)butyl]-3-methylcyclopentan-1-one
SMILESC[C@@]1(CCCCC2OCCCO2)CCC(=O)C1
InChIInChI=1S/C14H24O3/c1-14(8-6-12(15)11-14)7-3-2-5-13-16-9-4-10-17-13/h13H,2-11H2,1H3/t14-/m1/s1
InChIKeyRHHIDPVFHJOFSV-CQSZACIVSA-N
MW240.34 g/mol
LogP3.07
Rot. Bonds5

About (3R)-3-[4-(1,3-dioxan-2-yl)butyl]-3-methylcyclopentan-1-one

(3R)-3-[4-(1,3-dioxan-2-yl)butyl]-3-methylcyclopentan-1-one (PubChem CID 134963486) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is (3R)-3-[4-(1,3-dioxan-2-yl)butyl]-3-methylcyclopentan-1-one.

Molecular Properties

Compound Name(3R)-3-[4-(1,3-dioxan-2-yl)butyl]-3-methylcyclopentan-1-one
PubChem CID134963486
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Name(3R)-3-[4-(1,3-dioxan-2-yl)butyl]-3-methylcyclopentan-1-one
SMILESC[C@@]1(CCCCC2OCCCO2)CCC(=O)C1
InChIInChI=1S/C14H24O3/c1-14(8-6-12(15)11-14)7-3-2-5-13-16-9-4-10-17-13/h13H,2-11H2,1H3/t14-/m1/s1
InChIKeyRHHIDPVFHJOFSV-CQSZACIVSA-N
XLogP3.07
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3R)-3-[4-(1,3-dioxan-2-yl)butyl]-3-methylcyclopentan-1-one with MolForge

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Related Compounds

(3R)-3-[2-(1,3-dioxan-2-yl)ethyl]-3-methylcyclohexan-1-one
CID 11229880
3-[2-(1,3-Dioxolan-2-yl)ethyl]-3-methylcyclohexan-1-one
CID 12452561
2-(2-Ethyl-5,5-dimethyl-1,3-dioxan-2-yl)cyclopentan-1-one
CID 13512122
3-[2-(1,3-Dioxan-2-yl)ethyl]-3-methylcyclohexanone
CID 24977056
2-(1,3-Dioxan-2-ylmethyl)cyclopentan-1-one
CID 102370099
11,11-Dimethyl-9,13-dioxadispiro[4.2.58.25]pentadecan-4-one
CID 134942059
Cyclopentyl-(2,2-dimethyl-1,3-dioxan-5-yl)methanone
CID 10560494
1-(5-Octyl-1,3-dioxan-5-yl)ethanone
CID 19895266
3-Methyl-2,4-dioxaspiro[5.6]dodecan-7-one
CID 20358508
4-[2-(5-Methyl-1,3-dioxan-2-yl)ethyl]cyclohexan-1-one
CID 59951217
1-[2-(2,2-Diethoxyethyl)cyclopentyl]-3,3-dimethylbutan-1-one
CID 67442584
4-Methyl-1-(5-methyl-1,3-dioxan-5-yl)hexan-3-one
CID 89900574

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-(1,3-dioxan-2-yl)butyl]-3-methylcyclopentan-1-one?
The IUPAC name of (3R)-3-[4-(1,3-dioxan-2-yl)butyl]-3-methylcyclopentan-1-one (CID 134963486) is (3R)-3-[4-(1,3-dioxan-2-yl)butyl]-3-methylcyclopentan-1-one.
What is the SMILES notation for (3R)-3-[4-(1,3-dioxan-2-yl)butyl]-3-methylcyclopentan-1-one?
The canonical SMILES for (3R)-3-[4-(1,3-dioxan-2-yl)butyl]-3-methylcyclopentan-1-one is C[C@@]1(CCCCC2OCCCO2)CCC(=O)C1.
What is the InChIKey of (3R)-3-[4-(1,3-dioxan-2-yl)butyl]-3-methylcyclopentan-1-one?
The InChIKey is RHHIDPVFHJOFSV-CQSZACIVSA-N. The full InChI is InChI=1S/C14H24O3/c1-14(8-6-12(15)11-14)7-3-2-5-13-16-9-4-10-17-13/h13H,2-11H2,1H3/t14-/m1/s1.
What are the key properties of (3R)-3-[4-(1,3-dioxan-2-yl)butyl]-3-methylcyclopentan-1-one?
(3R)-3-[4-(1,3-dioxan-2-yl)butyl]-3-methylcyclopentan-1-one has a molecular weight of 240.34 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-(1,3-dioxan-2-yl)butyl]-3-methylcyclopentan-1-one is sourced from PubChem (CID 134963486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).