3-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]cyclohexan-1-one

C13H22O3 — CID 14689320

IUPAC3-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]cyclohexan-1-one
SMILESCC1(CCCC2CCCC(=O)C2)OCCO1
InChIInChI=1S/C13H22O3/c1-13(15-8-9-16-13)7-3-5-11-4-2-6-12(14)10-11/h11H,2-10H2,1H3
InChIKeyBQTPUPALRGKBGJ-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.68
Rot. Bonds4

About 3-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]cyclohexan-1-one

3-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]cyclohexan-1-one (PubChem CID 14689320) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 3-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]cyclohexan-1-one.

Molecular Properties

Compound Name3-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]cyclohexan-1-one
PubChem CID14689320
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name3-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]cyclohexan-1-one
SMILESCC1(CCCC2CCCC(=O)C2)OCCO1
InChIInChI=1S/C13H22O3/c1-13(15-8-9-16-13)7-3-5-11-4-2-6-12(14)10-11/h11H,2-10H2,1H3
InChIKeyBQTPUPALRGKBGJ-UHFFFAOYSA-N
XLogP2.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7-Methyl-1,4-dioxaspiro[4.5]decan-8-one
CID 270628
4-(1,4-Dioxa-spiro(4.5)dec-8-yl)-cyclohexanone
CID 810913
7,7-Dimethyl-1,4-dioxaspiro[4.5]decan-8-one
CID 11171389
8,11-Dioxadispiro(3.2.4^(7).2^(4))tridecan-2-one
CID 118275464
1,4-Dioxadispiro[4.1.4^{7}.3^{5}]tetradecan-12-one
CID 118971466
1,4-Dioxadispiro(4.2.5^(8).2^(5))pentadecan-11-one
CID 165997398
1-{1,4-Dioxaspiro[4.5]decan-6-yl}ethanone
CID 10103861
8-(2-Methyl-1,3-dioxolan-2-yl)-7-tetradecanone
CID 13600696
2-[2-(1,3-Dioxolan-2-yl)ethyl]cyclohexanone
CID 10774339
1,4-Dioxaspiro[4.5]dec-7-ylacetaldehyde
CID 11229175
Spiro[bicyclo[3.3.1]nonane-3,2'-[1,3]dioxolane]-7-one
CID 12426260
7,7,9-Trimethyl-1,4-dioxaspiro[4.5]decan-8-one
CID 13250974

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]cyclohexan-1-one?
The IUPAC name of 3-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]cyclohexan-1-one (CID 14689320) is 3-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]cyclohexan-1-one.
What is the SMILES notation for 3-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]cyclohexan-1-one?
The canonical SMILES for 3-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]cyclohexan-1-one is CC1(CCCC2CCCC(=O)C2)OCCO1.
What is the InChIKey of 3-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]cyclohexan-1-one?
The InChIKey is BQTPUPALRGKBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-13(15-8-9-16-13)7-3-5-11-4-2-6-12(14)10-11/h11H,2-10H2,1H3.
What are the key properties of 3-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]cyclohexan-1-one?
3-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]cyclohexan-1-one has a molecular weight of 226.32 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]cyclohexan-1-one is sourced from PubChem (CID 14689320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).