cis-(1S,2R)-2-(2-hydroxypropan-2-yl)-1-methylcyclobutane-1-carbaldehyde

C9H16O2 — CID 15119245

IUPACcis-(1S,2R)-2-(2-hydroxypropan-2-yl)-1-methylcyclobutane-1-carbaldehyde
SMILESCC(C)(O)[C@@H]1CC[C@]1(C)C=O
InChIInChI=1S/C9H16O2/c1-8(2,11)7-4-5-9(7,3)6-10/h6-7,11H,4-5H2,1-3H3/t7-,9+/m0/s1
InChIKeySFMLTPRQXXSEBP-IONNQARKSA-N
MW156.22 g/mol
LogP1.37
Rot. Bonds2

About cis-(1S,2R)-2-(2-hydroxypropan-2-yl)-1-methylcyclobutane-1-carbaldehyde

cis-(1S,2R)-2-(2-hydroxypropan-2-yl)-1-methylcyclobutane-1-carbaldehyde (PubChem CID 15119245) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is cis-(1S,2R)-2-(2-hydroxypropan-2-yl)-1-methylcyclobutane-1-carbaldehyde.

Molecular Properties

Compound Namecis-(1S,2R)-2-(2-hydroxypropan-2-yl)-1-methylcyclobutane-1-carbaldehyde
PubChem CID15119245
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Namecis-(1S,2R)-2-(2-hydroxypropan-2-yl)-1-methylcyclobutane-1-carbaldehyde
SMILESCC(C)(O)[C@@H]1CC[C@]1(C)C=O
InChIInChI=1S/C9H16O2/c1-8(2,11)7-4-5-9(7,3)6-10/h6-7,11H,4-5H2,1-3H3/t7-,9+/m0/s1
InChIKeySFMLTPRQXXSEBP-IONNQARKSA-N
XLogP1.37
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-ethenyl-3-(2-hydroxypropan-2-yl)-4-methylcyclohexyl]propan-2-ol
CID 163027989
2-[2-(1-hydroxyethyl)-2-methylcyclobutyl]propan-2-ol
CID 130127185
trans-(1R,2R)-2-tert-butyl-1-methylcyclobutan-1-ol
CID 171582108
cis-(1R,2R)-2-[(1R,2R)-2-(2-hydroxypropan-2-yl)-1-methylcyclobutyl]-4,4-dimethylcyclopentan-1-ol
CID 101243669
cis-(1R,2S)-1,2-dimethylcyclohexane-1-carbaldehyde
CID 131195965
1-tert-butylcyclopropane-1-carbaldehyde
CID 12542135
cis-(1R,2S)-1,2-dimethylcyclopropane-1-carbaldehyde
CID 12962870
2-formyl-2-methylcyclohexane-1-carbonitrile
CID 134571116
1,2-dimethylcycloundecane-1-carbaldehyde
CID 138734446
4-tert-butyl-1-prop-1-en-2-ylcyclohexane-1-carbaldehyde
CID 13249965
3-[(1S,4S,5R,6S,9R,10R)-10-hydroxy-10-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)-5-methyl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoic acid
CID 101394720
(1R,3R,4R)-4-(2-hydroxypropan-2-yl)-1-methylcyclohexane-1,3-diol
CID 86333734

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-(2-hydroxypropan-2-yl)-1-methylcyclobutane-1-carbaldehyde?
The IUPAC name of cis-(1S,2R)-2-(2-hydroxypropan-2-yl)-1-methylcyclobutane-1-carbaldehyde (CID 15119245) is cis-(1S,2R)-2-(2-hydroxypropan-2-yl)-1-methylcyclobutane-1-carbaldehyde.
What is the SMILES notation for cis-(1S,2R)-2-(2-hydroxypropan-2-yl)-1-methylcyclobutane-1-carbaldehyde?
The canonical SMILES for cis-(1S,2R)-2-(2-hydroxypropan-2-yl)-1-methylcyclobutane-1-carbaldehyde is CC(C)(O)[C@@H]1CC[C@]1(C)C=O.
What is the InChIKey of cis-(1S,2R)-2-(2-hydroxypropan-2-yl)-1-methylcyclobutane-1-carbaldehyde?
The InChIKey is SFMLTPRQXXSEBP-IONNQARKSA-N. The full InChI is InChI=1S/C9H16O2/c1-8(2,11)7-4-5-9(7,3)6-10/h6-7,11H,4-5H2,1-3H3/t7-,9+/m0/s1.
What are the key properties of cis-(1S,2R)-2-(2-hydroxypropan-2-yl)-1-methylcyclobutane-1-carbaldehyde?
cis-(1S,2R)-2-(2-hydroxypropan-2-yl)-1-methylcyclobutane-1-carbaldehyde has a molecular weight of 156.22 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-(2-hydroxypropan-2-yl)-1-methylcyclobutane-1-carbaldehyde is sourced from PubChem (CID 15119245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).