(1S,2R,3R,4S)-3-methylbicyclo[2.2.1]heptane-2-carbaldehyde

C9H14O — CID 131122970

IUPAC(1S,2R,3R,4S)-3-methylbicyclo[2.2.1]heptane-2-carbaldehyde
SMILESC[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1C=O
InChIInChI=1S/C9H14O/c1-6-7-2-3-8(4-7)9(6)5-10/h5-9H,2-4H2,1H3/t6-,7+,8+,9+/m1/s1
InChIKeyRUIXAZHUDDLLKE-XGEHTFHBSA-N
MW138.21 g/mol
LogP1.87
Rot. Bonds1

About (1S,2R,3R,4S)-3-methylbicyclo[2.2.1]heptane-2-carbaldehyde

(1S,2R,3R,4S)-3-methylbicyclo[2.2.1]heptane-2-carbaldehyde (PubChem CID 131122970) has the molecular formula C9H14O and a molecular weight of 138.21 g/mol. Its IUPAC name is (1S,2R,3R,4S)-3-methylbicyclo[2.2.1]heptane-2-carbaldehyde.

Molecular Properties

Compound Name(1S,2R,3R,4S)-3-methylbicyclo[2.2.1]heptane-2-carbaldehyde
PubChem CID131122970
Molecular FormulaC9H14O
Molecular Weight138.21 g/mol
Exact Mass138.10
IUPAC Name(1S,2R,3R,4S)-3-methylbicyclo[2.2.1]heptane-2-carbaldehyde
SMILESC[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1C=O
InChIInChI=1S/C9H14O/c1-6-7-2-3-8(4-7)9(6)5-10/h5-9H,2-4H2,1H3/t6-,7+,8+,9+/m1/s1
InChIKeyRUIXAZHUDDLLKE-XGEHTFHBSA-N
XLogP1.87
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

bicyclo[2.2.1]heptane-2,3-dicarbaldehyde
CID 13411221
(1R,3R,4S)-2,3-dimethylbicyclo[2.2.1]heptane
CID 163414856
(1R,3S,4S)-2,3-dimethylbicyclo[2.2.1]heptane
CID 91107187
(1S,4R)-5-methylbicyclo[2.1.1]hexane
CID 154518789
(1R,2R,3R,4R)-3-ethenylbicyclo[2.2.1]heptane-2-carbaldehyde
CID 50897595
bicyclo[2.2.1]heptane-7-carbaldehyde
CID 84647822
2,3-dimethylbicyclo[2.2.1]heptane;methoxymethane
CID 123361313
(1S,5R)-6-methylbicyclo[3.1.1]heptane-3-carbaldehyde
CID 88935864
(1S,5R)-3-methylbicyclo[3.1.0]hexane-6-carbaldehyde
CID 162077883
(1S,2S,3S,4S)-3-methylbicyclo[2.2.1]heptan-2-ol
CID 131155983
tert-butyl N-[(1S,2R,4R)-3-formyl-2-bicyclo[2.2.1]heptanyl]carbamate
CID 178199914
ethyl N-(3-formyl-2-bicyclo[2.2.1]heptanyl)carbamate
CID 23543652

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4S)-3-methylbicyclo[2.2.1]heptane-2-carbaldehyde?
The IUPAC name of (1S,2R,3R,4S)-3-methylbicyclo[2.2.1]heptane-2-carbaldehyde (CID 131122970) is (1S,2R,3R,4S)-3-methylbicyclo[2.2.1]heptane-2-carbaldehyde.
What is the SMILES notation for (1S,2R,3R,4S)-3-methylbicyclo[2.2.1]heptane-2-carbaldehyde?
The canonical SMILES for (1S,2R,3R,4S)-3-methylbicyclo[2.2.1]heptane-2-carbaldehyde is C[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1C=O.
What is the InChIKey of (1S,2R,3R,4S)-3-methylbicyclo[2.2.1]heptane-2-carbaldehyde?
The InChIKey is RUIXAZHUDDLLKE-XGEHTFHBSA-N. The full InChI is InChI=1S/C9H14O/c1-6-7-2-3-8(4-7)9(6)5-10/h5-9H,2-4H2,1H3/t6-,7+,8+,9+/m1/s1.
What are the key properties of (1S,2R,3R,4S)-3-methylbicyclo[2.2.1]heptane-2-carbaldehyde?
(1S,2R,3R,4S)-3-methylbicyclo[2.2.1]heptane-2-carbaldehyde has a molecular weight of 138.21 g/mol, XLogP of 1.87, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4S)-3-methylbicyclo[2.2.1]heptane-2-carbaldehyde is sourced from PubChem (CID 131122970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).