cis-(2S,3R)-3-methoxy-2-methylcycloheptan-1-one

C9H16O2 — CID 131020764

IUPACcis-(2S,3R)-3-methoxy-2-methylcycloheptan-1-one
SMILESCO[C@@H]1CCCCC(=O)[C@H]1C
InChIInChI=1S/C9H16O2/c1-7-8(10)5-3-4-6-9(7)11-2/h7,9H,3-6H2,1-2H3/t7-,9-/m1/s1
InChIKeyKJZTYKDNDJCOBO-VXNVDRBHSA-N
MW156.23 g/mol
LogP1.78
Rot. Bonds1

About cis-(2S,3R)-3-methoxy-2-methylcycloheptan-1-one

cis-(2S,3R)-3-methoxy-2-methylcycloheptan-1-one (PubChem CID 131020764) has the molecular formula C9H16O2 and a molecular weight of 156.23 g/mol. Its IUPAC name is cis-(2S,3R)-3-methoxy-2-methylcycloheptan-1-one.

Molecular Properties

Compound Namecis-(2S,3R)-3-methoxy-2-methylcycloheptan-1-one
PubChem CID131020764
Molecular FormulaC9H16O2
Molecular Weight156.23 g/mol
Exact Mass156.12
IUPAC Namecis-(2S,3R)-3-methoxy-2-methylcycloheptan-1-one
SMILESCO[C@@H]1CCCCC(=O)[C@H]1C
InChIInChI=1S/C9H16O2/c1-7-8(10)5-3-4-6-9(7)11-2/h7,9H,3-6H2,1-2H3/t7-,9-/m1/s1
InChIKeyKJZTYKDNDJCOBO-VXNVDRBHSA-N
XLogP1.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.23
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(1R,2S)-2-methoxycyclohexyl]cyclohexan-1-one
CID 101057630
trans-(1R,2R)-1-methoxy-2-methylcyclohexane
CID 12546407
iodomethane;1-methoxy-2-methylcyclohexane
CID 168960472
2-(3-methoxy-4-methylpiperidin-1-yl)cycloheptan-1-one
CID 102960460
2-methylcyclohexan-1-one;methyl formate
CID 174899830
16-methyltetracyclo[9.8.0.02,8.012,17]nonadecane-7,15-dione
CID 175059338
(4aS,8aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one
CID 131181852
ethane;1-methoxy-2-methylcyclopentane
CID 142110191
(2S)-2-(dimethoxymethyl)cyclohexan-1-one
CID 92982538
cis-(1R,2S)-1,2-dimethoxycyclopentane
CID 21122335
2-methoxy-3-(2-methylcyclohexyl)oxycyclobutan-1-one
CID 104673383
ethyl 2,2-difluoro-2-[(1R,2R)-2-methyl-3-oxocycloheptyl]acetate
CID 102436736

Frequently Asked Questions

What is the IUPAC name of cis-(2S,3R)-3-methoxy-2-methylcycloheptan-1-one?
The IUPAC name of cis-(2S,3R)-3-methoxy-2-methylcycloheptan-1-one (CID 131020764) is cis-(2S,3R)-3-methoxy-2-methylcycloheptan-1-one.
What is the SMILES notation for cis-(2S,3R)-3-methoxy-2-methylcycloheptan-1-one?
The canonical SMILES for cis-(2S,3R)-3-methoxy-2-methylcycloheptan-1-one is CO[C@@H]1CCCCC(=O)[C@H]1C.
What is the InChIKey of cis-(2S,3R)-3-methoxy-2-methylcycloheptan-1-one?
The InChIKey is KJZTYKDNDJCOBO-VXNVDRBHSA-N. The full InChI is InChI=1S/C9H16O2/c1-7-8(10)5-3-4-6-9(7)11-2/h7,9H,3-6H2,1-2H3/t7-,9-/m1/s1.
What are the key properties of cis-(2S,3R)-3-methoxy-2-methylcycloheptan-1-one?
cis-(2S,3R)-3-methoxy-2-methylcycloheptan-1-one has a molecular weight of 156.23 g/mol, XLogP of 1.78, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2S,3R)-3-methoxy-2-methylcycloheptan-1-one is sourced from PubChem (CID 131020764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).