trans-(1R,3R)-1,2,2-trimethyl-3-[(1E)-3-methylbuta-1,3-dienyl]cyclopentane-1-carbaldehyde

C14H22O — CID 101452750

IUPACtrans-(1R,3R)-1,2,2-trimethyl-3-[(1E)-3-methylbuta-1,3-dienyl]cyclopentane-1-carbaldehyde
SMILESC=C(C)/C=C/[C@H]1CC[C@@](C)(C=O)C1(C)C
InChIInChI=1S/C14H22O/c1-11(2)6-7-12-8-9-14(5,10-15)13(12,3)4/h6-7,10,12H,1,8-9H2,2-5H3/b7-6+/t12-,14-/m0/s1
InChIKeyQUVVMUXEADCVTF-UTTOWCGFSA-N
MW206.33 g/mol
LogP3.76
Rot. Bonds3

About trans-(1R,3R)-1,2,2-trimethyl-3-[(1E)-3-methylbuta-1,3-dienyl]cyclopentane-1-carbaldehyde

trans-(1R,3R)-1,2,2-trimethyl-3-[(1E)-3-methylbuta-1,3-dienyl]cyclopentane-1-carbaldehyde (PubChem CID 101452750) has the molecular formula C14H22O and a molecular weight of 206.33 g/mol. Its IUPAC name is trans-(1R,3R)-1,2,2-trimethyl-3-[(1E)-3-methylbuta-1,3-dienyl]cyclopentane-1-carbaldehyde.

Molecular Properties

Compound Nametrans-(1R,3R)-1,2,2-trimethyl-3-[(1E)-3-methylbuta-1,3-dienyl]cyclopentane-1-carbaldehyde
PubChem CID101452750
Molecular FormulaC14H22O
Molecular Weight206.33 g/mol
Exact Mass206.17
IUPAC Nametrans-(1R,3R)-1,2,2-trimethyl-3-[(1E)-3-methylbuta-1,3-dienyl]cyclopentane-1-carbaldehyde
SMILESC=C(C)/C=C/[C@H]1CC[C@@](C)(C=O)C1(C)C
InChIInChI=1S/C14H22O/c1-11(2)6-7-12-8-9-14(5,10-15)13(12,3)4/h6-7,10,12H,1,8-9H2,2-5H3/b7-6+/t12-,14-/m0/s1
InChIKeyQUVVMUXEADCVTF-UTTOWCGFSA-N
XLogP3.76
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 53.76
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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Related Compounds

3-Propylbicyclo(2.2.1)hept-5-ene-2-carbaldehyde
CID 161993
3-Cyclopentene-1-butanal, alpha,2,2,3-tetramethyl-
CID 6455034
3-Cyclopentene-1-butanal, alpha,2,2,3-tetramethyl-gamma-methylene-
CID 21467047
1H-Indenecarboxaldehyde, 2,3,3a,4,5,6-hexahydro-1,3,3-trimethyl-
CID 175612
6-(2,4,4-Trimethylcyclopentylidene)hexanal
CID 123403367
(1S,5S)-4-methylidene-1-propan-2-ylspiro[4.5]dec-8-ene-8-carbaldehyde
CID 118730780
(4R)-4-[(1S,3aR,8aS)-3a,6-dimethyl-1-prop-1-en-2-yl-2,3,4,7,8,8a-hexahydro-1H-azulen-5-yl]pentanal
CID 53359310
(1S,2S,5S,8R)-2,6,8-trimethyltricyclo[6.3.0.01,5]undec-6-ene-5-carbaldehyde
CID 162974029
(3S,3aR,8aS)-8a-methyl-3-prop-1-en-2-yl-2,3,3a,4,5,8-hexahydro-1H-azulene-6-carbaldehyde
CID 162981325
2-Methylbicyclo[2.2.1]hept-5-ene-2-carbaldehyde
CID 13483401
(1S,4R,5S)-1-Methyl-4-(prop-1-en-2-yl)spiro[4.5]dec-7-ene-8-carbaldehyde
CID 91697581
2-(3-Methyl-2-cyclopenten-1-yl)-2-methylpropionaldehyde
CID 13696312

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-1,2,2-trimethyl-3-[(1E)-3-methylbuta-1,3-dienyl]cyclopentane-1-carbaldehyde?
The IUPAC name of trans-(1R,3R)-1,2,2-trimethyl-3-[(1E)-3-methylbuta-1,3-dienyl]cyclopentane-1-carbaldehyde (CID 101452750) is trans-(1R,3R)-1,2,2-trimethyl-3-[(1E)-3-methylbuta-1,3-dienyl]cyclopentane-1-carbaldehyde.
What is the SMILES notation for trans-(1R,3R)-1,2,2-trimethyl-3-[(1E)-3-methylbuta-1,3-dienyl]cyclopentane-1-carbaldehyde?
The canonical SMILES for trans-(1R,3R)-1,2,2-trimethyl-3-[(1E)-3-methylbuta-1,3-dienyl]cyclopentane-1-carbaldehyde is C=C(C)/C=C/[C@H]1CC[C@@](C)(C=O)C1(C)C.
What is the InChIKey of trans-(1R,3R)-1,2,2-trimethyl-3-[(1E)-3-methylbuta-1,3-dienyl]cyclopentane-1-carbaldehyde?
The InChIKey is QUVVMUXEADCVTF-UTTOWCGFSA-N. The full InChI is InChI=1S/C14H22O/c1-11(2)6-7-12-8-9-14(5,10-15)13(12,3)4/h6-7,10,12H,1,8-9H2,2-5H3/b7-6+/t12-,14-/m0/s1.
What are the key properties of trans-(1R,3R)-1,2,2-trimethyl-3-[(1E)-3-methylbuta-1,3-dienyl]cyclopentane-1-carbaldehyde?
trans-(1R,3R)-1,2,2-trimethyl-3-[(1E)-3-methylbuta-1,3-dienyl]cyclopentane-1-carbaldehyde has a molecular weight of 206.33 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-1,2,2-trimethyl-3-[(1E)-3-methylbuta-1,3-dienyl]cyclopentane-1-carbaldehyde is sourced from PubChem (CID 101452750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).