3-(7-hydroxy-7-methoxy-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl)propanal

C13H20O3 — CID 162830511

IUPAC3-(7-hydroxy-7-methoxy-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl)propanal
SMILESC=C1C2CCC(C1(C)CCC=O)C2(O)OC
InChIInChI=1S/C13H20O3/c1-9-10-5-6-11(13(10,15)16-3)12(9,2)7-4-8-14/h8,10-11,15H,1,4-7H2,2-3H3
InChIKeyVCLLFBZXDHAUID-UHFFFAOYSA-N
MW224.30 g/mol
LogP1.90
Rot. Bonds4

About 3-(7-hydroxy-7-methoxy-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl)propanal

3-(7-hydroxy-7-methoxy-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl)propanal (PubChem CID 162830511) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 3-(7-hydroxy-7-methoxy-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl)propanal.

Molecular Properties

Compound Name3-(7-hydroxy-7-methoxy-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl)propanal
PubChem CID162830511
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name3-(7-hydroxy-7-methoxy-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl)propanal
SMILESC=C1C2CCC(C1(C)CCC=O)C2(O)OC
InChIInChI=1S/C13H20O3/c1-9-10-5-6-11(13(10,15)16-3)12(9,2)7-4-8-14/h8,10-11,15H,1,4-7H2,2-3H3
InChIKeyVCLLFBZXDHAUID-UHFFFAOYSA-N
XLogP1.90
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[(3aS,6R,7aS)-2-hydroxy-6-methyl-3-methylidene-4-oxo-1,2,5,6,7,7a-hexahydroinden-3a-yl]propanal
CID 138982414
3-(1-methylcyclopropyl)propanal
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3-(1,4-dimethylcyclohexyl)propanal
CID 167495572
3-(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)propanal
CID 177223499
(1R,3R,7S,8S,9R)-9-methoxy-3-methyl-2-methylidenetricyclo[5.2.1.03,8]decan-9-ol
CID 162833892
(1S)-2-methyl-3-methylidene-2-(4-methylpent-3-enyl)bicyclo[2.2.1]heptane
CID 90472923
3-(1-methyl-4-propan-2-ylcyclohexyl)propanal
CID 87383202
2-but-3-enyl-3-hydroxy-2-methylcyclopentan-1-one
CID 85299271
3-(2-methyl-1,3-dithian-2-yl)propanal
CID 101026062
3-[(1S,2S,4aS,4bS,6aR,7R,10aS,10bR,12aR)-7-hydroxy-1,4a,4b,8,8,10a-hexamethyl-2-prop-1-en-2-yl-3,4,5,6,6a,7,9,10,10b,11,12,12a-dodecahydro-2H-chrysen-1-yl]propanal
CID 162887037
methyl 2-oxo-1-(3-oxopropyl)cyclohexane-1-carboxylate
CID 11806001
CID 159051266
CID 159051266

Frequently Asked Questions

What is the IUPAC name of 3-(7-hydroxy-7-methoxy-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl)propanal?
The IUPAC name of 3-(7-hydroxy-7-methoxy-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl)propanal (CID 162830511) is 3-(7-hydroxy-7-methoxy-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl)propanal.
What is the SMILES notation for 3-(7-hydroxy-7-methoxy-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl)propanal?
The canonical SMILES for 3-(7-hydroxy-7-methoxy-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl)propanal is C=C1C2CCC(C1(C)CCC=O)C2(O)OC.
What is the InChIKey of 3-(7-hydroxy-7-methoxy-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl)propanal?
The InChIKey is VCLLFBZXDHAUID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-9-10-5-6-11(13(10,15)16-3)12(9,2)7-4-8-14/h8,10-11,15H,1,4-7H2,2-3H3.
What are the key properties of 3-(7-hydroxy-7-methoxy-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl)propanal?
3-(7-hydroxy-7-methoxy-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl)propanal has a molecular weight of 224.30 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-hydroxy-7-methoxy-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl)propanal is sourced from PubChem (CID 162830511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).