trans-(1S,2R)-2-methyl-3-oxocyclopentane-1-carbaldehyde

C7H10O2 — CID 14470420

IUPACtrans-(1S,2R)-2-methyl-3-oxocyclopentane-1-carbaldehyde
SMILESC[C@H]1C(=O)CC[C@@H]1C=O
InChIInChI=1S/C7H10O2/c1-5-6(4-8)2-3-7(5)9/h4-6H,2-3H2,1H3/t5-,6-/m1/s1
InChIKeyPORSLRXAINXJMJ-PHDIDXHHSA-N
MW126.16 g/mol
LogP0.80
Rot. Bonds1

About trans-(1S,2R)-2-methyl-3-oxocyclopentane-1-carbaldehyde

trans-(1S,2R)-2-methyl-3-oxocyclopentane-1-carbaldehyde (PubChem CID 14470420) has the molecular formula C7H10O2 and a molecular weight of 126.16 g/mol. Its IUPAC name is trans-(1S,2R)-2-methyl-3-oxocyclopentane-1-carbaldehyde.

Molecular Properties

Compound Nametrans-(1S,2R)-2-methyl-3-oxocyclopentane-1-carbaldehyde
PubChem CID14470420
Molecular FormulaC7H10O2
Molecular Weight126.16 g/mol
Exact Mass126.07
IUPAC Nametrans-(1S,2R)-2-methyl-3-oxocyclopentane-1-carbaldehyde
SMILESC[C@H]1C(=O)CC[C@@H]1C=O
InChIInChI=1S/C7H10O2/c1-5-6(4-8)2-3-7(5)9/h4-6H,2-3H2,1H3/t5-,6-/m1/s1
InChIKeyPORSLRXAINXJMJ-PHDIDXHHSA-N
XLogP0.80
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.16
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze trans-(1S,2R)-2-methyl-3-oxocyclopentane-1-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cis-(2S,3R)-2-methyl-3-[(E)-oct-1-enyl]cyclopentan-1-one
CID 11435734
(3E)-3-(hydroxymethylidene)-2-methylcyclohexane-1-carbaldehyde
CID 58609438
(1S,2S,6S)-2-methylbicyclo[4.2.0]octan-3-one
CID 95564790
6-bromo-1-methyl-1,2,3,4-tetrahydronaphthalene-2-carbaldehyde
CID 174249169
trans-(2S,3R)-3-butyl-2-methylcyclopentan-1-one
CID 124509063
trans-(2R,3R)-3-[(1E,5E)-4-hydroxynona-1,5-dienyl]-2-methylcyclopentan-1-one
CID 70810435
cis-(1S,2R)-cyclobutane-1,2-dicarbaldehyde
CID 59901887
(4aS,8aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one
CID 131181852
3-(2-ethylhexyl)-2-methylcyclopentan-1-one
CID 64908527
trans-(2S,3S)-2-methyl-3-propanoylcyclopentan-1-one
CID 91694790
2-methyl-3-phenylcyclopentan-1-one
CID 12573116
5-methyl-2-[(4-methyl-2,6-dioxocyclohexyl)methyl]cyclohexane-1,3-dione
CID 2748015

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-2-methyl-3-oxocyclopentane-1-carbaldehyde?
The IUPAC name of trans-(1S,2R)-2-methyl-3-oxocyclopentane-1-carbaldehyde (CID 14470420) is trans-(1S,2R)-2-methyl-3-oxocyclopentane-1-carbaldehyde.
What is the SMILES notation for trans-(1S,2R)-2-methyl-3-oxocyclopentane-1-carbaldehyde?
The canonical SMILES for trans-(1S,2R)-2-methyl-3-oxocyclopentane-1-carbaldehyde is C[C@H]1C(=O)CC[C@@H]1C=O.
What is the InChIKey of trans-(1S,2R)-2-methyl-3-oxocyclopentane-1-carbaldehyde?
The InChIKey is PORSLRXAINXJMJ-PHDIDXHHSA-N. The full InChI is InChI=1S/C7H10O2/c1-5-6(4-8)2-3-7(5)9/h4-6H,2-3H2,1H3/t5-,6-/m1/s1.
What are the key properties of trans-(1S,2R)-2-methyl-3-oxocyclopentane-1-carbaldehyde?
trans-(1S,2R)-2-methyl-3-oxocyclopentane-1-carbaldehyde has a molecular weight of 126.16 g/mol, XLogP of 0.80, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-2-methyl-3-oxocyclopentane-1-carbaldehyde is sourced from PubChem (CID 14470420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).