trans-(1R,3R)-3-[(1E)-buta-1,3-dienyl]-1,2,2-trimethylcyclopentane-1-carbaldehyde

C13H20O — CID 101738277

IUPACtrans-(1R,3R)-3-[(1E)-buta-1,3-dienyl]-1,2,2-trimethylcyclopentane-1-carbaldehyde
SMILESC[C@]1(CC[C@@H](C1(C)C)/C=C/C=C)C=O
InChIInChI=1S/C13H20O/c1-5-6-7-11-8-9-13(4,10-14)12(11,2)3/h5-7,10-11H,1,8-9H2,2-4H3/b7-6+/t11-,13-/m0/s1
InChIKeyFTFHUQIXMBRJCI-XTYWZOAOSA-N
MW192.30 g/mol
LogP3.50
Rot. Bonds3

About trans-(1R,3R)-3-[(1E)-buta-1,3-dienyl]-1,2,2-trimethylcyclopentane-1-carbaldehyde

trans-(1R,3R)-3-[(1E)-buta-1,3-dienyl]-1,2,2-trimethylcyclopentane-1-carbaldehyde (PubChem CID 101738277) has the molecular formula C13H20O and a molecular weight of 192.30 g/mol. Its IUPAC name is trans-(1R,3R)-3-[(1E)-buta-1,3-dienyl]-1,2,2-trimethylcyclopentane-1-carbaldehyde.

Molecular Properties

Compound Nametrans-(1R,3R)-3-[(1E)-buta-1,3-dienyl]-1,2,2-trimethylcyclopentane-1-carbaldehyde
PubChem CID101738277
Molecular FormulaC13H20O
Molecular Weight192.30 g/mol
Exact Mass192.15
IUPAC Nametrans-(1R,3R)-3-[(1E)-buta-1,3-dienyl]-1,2,2-trimethylcyclopentane-1-carbaldehyde
SMILESC[C@]1(CC[C@@H](C1(C)C)/C=C/C=C)C=O
InChIInChI=1S/C13H20O/c1-5-6-7-11-8-9-13(4,10-14)12(11,2)3/h5-7,10-11H,1,8-9H2,2-4H3/b7-6+/t11-,13-/m0/s1
InChIKeyFTFHUQIXMBRJCI-XTYWZOAOSA-N
XLogP3.50
TPSA17.10 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity262

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-[(1E)-buta-1,3-dienyl]-1,2,2-trimethylcyclopentane-1-carbaldehyde?
The IUPAC name of trans-(1R,3R)-3-[(1E)-buta-1,3-dienyl]-1,2,2-trimethylcyclopentane-1-carbaldehyde (CID 101738277) is trans-(1R,3R)-3-[(1E)-buta-1,3-dienyl]-1,2,2-trimethylcyclopentane-1-carbaldehyde.
What is the SMILES notation for trans-(1R,3R)-3-[(1E)-buta-1,3-dienyl]-1,2,2-trimethylcyclopentane-1-carbaldehyde?
The canonical SMILES for trans-(1R,3R)-3-[(1E)-buta-1,3-dienyl]-1,2,2-trimethylcyclopentane-1-carbaldehyde is C[C@]1(CC[C@@H](C1(C)C)/C=C/C=C)C=O.
What is the InChIKey of trans-(1R,3R)-3-[(1E)-buta-1,3-dienyl]-1,2,2-trimethylcyclopentane-1-carbaldehyde?
The InChIKey is FTFHUQIXMBRJCI-XTYWZOAOSA-N. The full InChI is InChI=1S/C13H20O/c1-5-6-7-11-8-9-13(4,10-14)12(11,2)3/h5-7,10-11H,1,8-9H2,2-4H3/b7-6+/t11-,13-/m0/s1.
What are the key properties of trans-(1R,3R)-3-[(1E)-buta-1,3-dienyl]-1,2,2-trimethylcyclopentane-1-carbaldehyde?
trans-(1R,3R)-3-[(1E)-buta-1,3-dienyl]-1,2,2-trimethylcyclopentane-1-carbaldehyde has a molecular weight of 192.30 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-[(1E)-buta-1,3-dienyl]-1,2,2-trimethylcyclopentane-1-carbaldehyde is sourced from PubChem (CID 101738277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).