4-[(1R,2R)-2-methyl-3-oxocyclohexyl]butanal

C11H18O2 — CID 91704694

IUPAC4-[(1R,2R)-2-methyl-3-oxocyclohexyl]butanal
SMILESC[C@H]1C(=O)CCC[C@H]1CCCC=O
InChIInChI=1S/C11H18O2/c1-9-10(5-2-3-8-12)6-4-7-11(9)13/h8-10H,2-7H2,1H3/t9-,10-/m1/s1
InChIKeyNQONHVHHNWFPMU-NXEZZACHSA-N
MW182.26 g/mol
LogP2.36
Rot. Bonds4

About 4-[(1R,2R)-2-methyl-3-oxocyclohexyl]butanal

4-[(1R,2R)-2-methyl-3-oxocyclohexyl]butanal (PubChem CID 91704694) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 4-[(1R,2R)-2-methyl-3-oxocyclohexyl]butanal.

Molecular Properties

Compound Name4-[(1R,2R)-2-methyl-3-oxocyclohexyl]butanal
PubChem CID91704694
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name4-[(1R,2R)-2-methyl-3-oxocyclohexyl]butanal
SMILESC[C@H]1C(=O)CCC[C@H]1CCCC=O
InChIInChI=1S/C11H18O2/c1-9-10(5-2-3-8-12)6-4-7-11(9)13/h8-10H,2-7H2,1H3/t9-,10-/m1/s1
InChIKeyNQONHVHHNWFPMU-NXEZZACHSA-N
XLogP2.36
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

trans-(2S,3R)-3-butyl-2-methylcyclopentan-1-one
CID 124509063
4-[(2R)-5-oxopyrrolidin-2-yl]butanal
CID 11423711
12-[2-(1-bromobutyl)-3-oxocyclohexyl]-5-nitrododecanal
CID 173129094
2-oxo-7-pent-4-enylcycloheptane-1-carbonitrile
CID 72661962
2-methyl-3-[2-(oxolan-2-yl)ethyl]cyclopentan-1-one
CID 65165695
10-oxo-10-(2-oxocyclohexyl)decanal
CID 174998871
5-(6-oxocyclodecyl)pentanal
CID 134887033
3-(2,2-dimethyl-6-oxocyclohexyl)propanal
CID 90093307
3-[[4-(4-methoxyphenyl)phenoxy]methyl]-2-methylcyclohexan-1-one
CID 100936001
3-(bromomethyl)-2-butylcyclohexan-1-one
CID 10911853
trans-(1S,2R)-2-methyl-3-oxocyclopentane-1-carbaldehyde
CID 14470420
2-heptylcyclopentan-1-one;2-(2-pentylcyclopentyl)acetic acid
CID 18690762

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2R)-2-methyl-3-oxocyclohexyl]butanal?
The IUPAC name of 4-[(1R,2R)-2-methyl-3-oxocyclohexyl]butanal (CID 91704694) is 4-[(1R,2R)-2-methyl-3-oxocyclohexyl]butanal.
What is the SMILES notation for 4-[(1R,2R)-2-methyl-3-oxocyclohexyl]butanal?
The canonical SMILES for 4-[(1R,2R)-2-methyl-3-oxocyclohexyl]butanal is C[C@H]1C(=O)CCC[C@H]1CCCC=O.
What is the InChIKey of 4-[(1R,2R)-2-methyl-3-oxocyclohexyl]butanal?
The InChIKey is NQONHVHHNWFPMU-NXEZZACHSA-N. The full InChI is InChI=1S/C11H18O2/c1-9-10(5-2-3-8-12)6-4-7-11(9)13/h8-10H,2-7H2,1H3/t9-,10-/m1/s1.
What are the key properties of 4-[(1R,2R)-2-methyl-3-oxocyclohexyl]butanal?
4-[(1R,2R)-2-methyl-3-oxocyclohexyl]butanal has a molecular weight of 182.26 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2R)-2-methyl-3-oxocyclohexyl]butanal is sourced from PubChem (CID 91704694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).