trans-(2S,3S)-3-methyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cycloheptan-1-one

C14H24O3 — CID 131844605

IUPACtrans-(2S,3S)-3-methyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cycloheptan-1-one
SMILESC[C@H]1CCCCC(=O)[C@H]1CCC1(C)OCCO1
InChIInChI=1S/C14H24O3/c1-11-5-3-4-6-13(15)12(11)7-8-14(2)16-9-10-17-14/h11-12H,3-10H2,1-2H3/t11-,12-/m0/s1
InChIKeySESHFRXOJPJBSF-RYUDHWBXSA-N
MW240.34 g/mol
LogP2.92
Rot. Bonds3

About trans-(2S,3S)-3-methyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cycloheptan-1-one

trans-(2S,3S)-3-methyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cycloheptan-1-one (PubChem CID 131844605) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is trans-(2S,3S)-3-methyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cycloheptan-1-one.

Molecular Properties

Compound Nametrans-(2S,3S)-3-methyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cycloheptan-1-one
PubChem CID131844605
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Nametrans-(2S,3S)-3-methyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cycloheptan-1-one
SMILESC[C@H]1CCCCC(=O)[C@H]1CCC1(C)OCCO1
InChIInChI=1S/C14H24O3/c1-11-5-3-4-6-13(15)12(11)7-8-14(2)16-9-10-17-14/h11-12H,3-10H2,1-2H3/t11-,12-/m0/s1
InChIKeySESHFRXOJPJBSF-RYUDHWBXSA-N
XLogP2.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze trans-(2S,3S)-3-methyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cycloheptan-1-one with MolForge

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Related Compounds

2-methyl-2-[2-(2-methylidenecyclohexyl)ethyl]-1,3-dioxolane
CID 14785781
2-[2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclohexylidene]acetaldehyde
CID 75079306
trimethyl-[4-methyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclohexen-1-yl]oxysilane
CID 74955942
2-(2-methyl-1,3-dioxolan-2-yl)cyclopentan-1-one
CID 13112444
trans-(2S,3S)-3-methyl-2-(phenylsulfanylmethyl)cycloheptan-1-one
CID 10377343
trans-(2R,3R)-2-iodo-3-methylcycloheptan-1-one
CID 101089137
2-(3-hydroxypropyl)-3-methylcyclopentan-1-one
CID 130036338
2-[2,2-dimethyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclopropyl]cyclopent-2-en-1-one
CID 15414495
N-[2-(2-methyl-1,3-dioxolan-2-yl)ethylsulfamoyl]cyclopentanamine
CID 110611947
2,2-dimethyloxolan-3-one
CID 13010294
(E)-4-(2-methyl-6-oxocyclohexyl)but-2-enal
CID 130035786
2-but-3-ynyl-3-methylcyclopentan-1-one
CID 11275107

Frequently Asked Questions

What is the IUPAC name of trans-(2S,3S)-3-methyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cycloheptan-1-one?
The IUPAC name of trans-(2S,3S)-3-methyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cycloheptan-1-one (CID 131844605) is trans-(2S,3S)-3-methyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cycloheptan-1-one.
What is the SMILES notation for trans-(2S,3S)-3-methyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cycloheptan-1-one?
The canonical SMILES for trans-(2S,3S)-3-methyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cycloheptan-1-one is C[C@H]1CCCCC(=O)[C@H]1CCC1(C)OCCO1.
What is the InChIKey of trans-(2S,3S)-3-methyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cycloheptan-1-one?
The InChIKey is SESHFRXOJPJBSF-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H24O3/c1-11-5-3-4-6-13(15)12(11)7-8-14(2)16-9-10-17-14/h11-12H,3-10H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of trans-(2S,3S)-3-methyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cycloheptan-1-one?
trans-(2S,3S)-3-methyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cycloheptan-1-one has a molecular weight of 240.34 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2S,3S)-3-methyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cycloheptan-1-one is sourced from PubChem (CID 131844605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).