3,4-dimethoxy-5-[(1S)-1,2,2-trimethylcyclopentyl]benzaldehyde

C17H24O3 — CID 11737476

IUPAC3,4-dimethoxy-5-[(1S)-1,2,2-trimethylcyclopentyl]benzaldehyde
SMILESCOc1cc(C=O)cc([C@@]2(C)CCCC2(C)C)c1OC
InChIInChI=1S/C17H24O3/c1-16(2)7-6-8-17(16,3)13-9-12(11-18)10-14(19-4)15(13)20-5/h9-11H,6-8H2,1-5H3/t17-/m1/s1
InChIKeyXHVZWYLIOPCDPK-QGZVFWFLSA-N
MW276.38 g/mol
LogP3.98
Rot. Bonds4

About 3,4-dimethoxy-5-[(1S)-1,2,2-trimethylcyclopentyl]benzaldehyde

3,4-dimethoxy-5-[(1S)-1,2,2-trimethylcyclopentyl]benzaldehyde (PubChem CID 11737476) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is 3,4-dimethoxy-5-[(1S)-1,2,2-trimethylcyclopentyl]benzaldehyde.

Molecular Properties

Compound Name3,4-dimethoxy-5-[(1S)-1,2,2-trimethylcyclopentyl]benzaldehyde
PubChem CID11737476
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name3,4-dimethoxy-5-[(1S)-1,2,2-trimethylcyclopentyl]benzaldehyde
SMILESCOc1cc(C=O)cc([C@@]2(C)CCCC2(C)C)c1OC
InChIInChI=1S/C17H24O3/c1-16(2)7-6-8-17(16,3)13-9-12(11-18)10-14(19-4)15(13)20-5/h9-11H,6-8H2,1-5H3/t17-/m1/s1
InChIKeyXHVZWYLIOPCDPK-QGZVFWFLSA-N
XLogP3.98
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(1-aminoethyl)cyclopropyl]-4,5-dimethoxybenzaldehyde
CID 117376478
ethane;3,4,5-trimethoxybenzaldehyde
CID 143400832
8-methoxy-1,4,4-trimethyl-2,3-dihydroquinoline-6-carbaldehyde
CID 22635202
2-bromo-3,4-dimethoxy-5-[(1S)-1,2,2-trimethylcyclopentyl]benzoic acid
CID 11079196
3-ethyl-4,5-dimethoxybenzaldehyde
CID 88965998
3,4-dimethoxy-5-(methoxymethyl)benzaldehyde
CID 117275838
1-(2,3,5-trimethoxyphenyl)cyclobutan-1-amine
CID 117346828
4-iodo-3,5-dimethoxybenzaldehyde
CID 11300800
2-(5-formyl-2,3-dimethoxyphenyl)acetonitrile
CID 117293177
3-methoxy-4,5-di(propan-2-yloxy)benzaldehyde
CID 15410462
3-(3-hydroxyprop-1-enyl)-4,5-dimethoxybenzaldehyde
CID 169454316
4-[[4-[(4-formyl-2,6-dimethoxyphenoxy)methyl]-2,5-dimethoxyphenyl]methoxy]-3,5-dimethoxybenzaldehyde
CID 21037530

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-5-[(1S)-1,2,2-trimethylcyclopentyl]benzaldehyde?
The IUPAC name of 3,4-dimethoxy-5-[(1S)-1,2,2-trimethylcyclopentyl]benzaldehyde (CID 11737476) is 3,4-dimethoxy-5-[(1S)-1,2,2-trimethylcyclopentyl]benzaldehyde.
What is the SMILES notation for 3,4-dimethoxy-5-[(1S)-1,2,2-trimethylcyclopentyl]benzaldehyde?
The canonical SMILES for 3,4-dimethoxy-5-[(1S)-1,2,2-trimethylcyclopentyl]benzaldehyde is COc1cc(C=O)cc([C@@]2(C)CCCC2(C)C)c1OC.
What is the InChIKey of 3,4-dimethoxy-5-[(1S)-1,2,2-trimethylcyclopentyl]benzaldehyde?
The InChIKey is XHVZWYLIOPCDPK-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H24O3/c1-16(2)7-6-8-17(16,3)13-9-12(11-18)10-14(19-4)15(13)20-5/h9-11H,6-8H2,1-5H3/t17-/m1/s1.
What are the key properties of 3,4-dimethoxy-5-[(1S)-1,2,2-trimethylcyclopentyl]benzaldehyde?
3,4-dimethoxy-5-[(1S)-1,2,2-trimethylcyclopentyl]benzaldehyde has a molecular weight of 276.38 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-5-[(1S)-1,2,2-trimethylcyclopentyl]benzaldehyde is sourced from PubChem (CID 11737476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).