cis-(1S,2S)-2-[(1E)-3-methylbuta-1,3-dienyl]cyclopentane-1-carbaldehyde

C11H16O — CID 101452743

IUPACcis-(1S,2S)-2-[(1E)-3-methylbuta-1,3-dienyl]cyclopentane-1-carbaldehyde
SMILESC=C(C)/C=C/[C@@H]1CCC[C@@H]1C=O
InChIInChI=1S/C11H16O/c1-9(2)6-7-10-4-3-5-11(10)8-12/h6-8,10-11H,1,3-5H2,2H3/b7-6+/t10-,11+/m0/s1
InChIKeyHIQYCJKMWKBFGD-FQLSZKSXSA-N
MW164.25 g/mol
LogP2.73
Rot. Bonds3

About cis-(1S,2S)-2-[(1E)-3-methylbuta-1,3-dienyl]cyclopentane-1-carbaldehyde

cis-(1S,2S)-2-[(1E)-3-methylbuta-1,3-dienyl]cyclopentane-1-carbaldehyde (PubChem CID 101452743) has the molecular formula C11H16O and a molecular weight of 164.25 g/mol. Its IUPAC name is cis-(1S,2S)-2-[(1E)-3-methylbuta-1,3-dienyl]cyclopentane-1-carbaldehyde.

Molecular Properties

Compound Namecis-(1S,2S)-2-[(1E)-3-methylbuta-1,3-dienyl]cyclopentane-1-carbaldehyde
PubChem CID101452743
Molecular FormulaC11H16O
Molecular Weight164.25 g/mol
Exact Mass164.12
IUPAC Namecis-(1S,2S)-2-[(1E)-3-methylbuta-1,3-dienyl]cyclopentane-1-carbaldehyde
SMILESC=C(C)/C=C/[C@@H]1CCC[C@@H]1C=O
InChIInChI=1S/C11H16O/c1-9(2)6-7-10-4-3-5-11(10)8-12/h6-8,10-11H,1,3-5H2,2H3/b7-6+/t10-,11+/m0/s1
InChIKeyHIQYCJKMWKBFGD-FQLSZKSXSA-N
XLogP2.73
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 52.73
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

1-p-Menthen-9-al
CID 520440
Bicyclo(2.2.1)hept-5-ene-2-carboxaldehyde
CID 95117
3-Propylbicyclo(2.2.1)hept-5-ene-2-carbaldehyde
CID 161993
7-Nonenal, 4,8-dimethyl-
CID 100845
(2S)-2-[(1R)-4-methylcyclohex-3-en-1-yl]propanal
CID 76958477
3-Methylbicyclo[2.2.1]hept-5-ene-2-carbaldehyde
CID 110858
(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbaldehyde
CID 11029824
2-(3-Methyl-2-cyclopenten-1-yl)-2-methylpropionaldehyde
CID 13696312
trans-(2,3,3a,7a-Tetrahydro-1H-indene-4-carbaldehyde
CID 24756256
cis-(2,3,3a,7a-Tetrahydro-1H-indene-4-carbaldehyde
CID 91613225
Cyclopentan-1-al, 4-isopropylidene-2-methyl-
CID 578494
2-Methyl-4-(2,2-dimethylcyclopent-3-enyl)butanal
CID 73799147

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-2-[(1E)-3-methylbuta-1,3-dienyl]cyclopentane-1-carbaldehyde?
The IUPAC name of cis-(1S,2S)-2-[(1E)-3-methylbuta-1,3-dienyl]cyclopentane-1-carbaldehyde (CID 101452743) is cis-(1S,2S)-2-[(1E)-3-methylbuta-1,3-dienyl]cyclopentane-1-carbaldehyde.
What is the SMILES notation for cis-(1S,2S)-2-[(1E)-3-methylbuta-1,3-dienyl]cyclopentane-1-carbaldehyde?
The canonical SMILES for cis-(1S,2S)-2-[(1E)-3-methylbuta-1,3-dienyl]cyclopentane-1-carbaldehyde is C=C(C)/C=C/[C@@H]1CCC[C@@H]1C=O.
What is the InChIKey of cis-(1S,2S)-2-[(1E)-3-methylbuta-1,3-dienyl]cyclopentane-1-carbaldehyde?
The InChIKey is HIQYCJKMWKBFGD-FQLSZKSXSA-N. The full InChI is InChI=1S/C11H16O/c1-9(2)6-7-10-4-3-5-11(10)8-12/h6-8,10-11H,1,3-5H2,2H3/b7-6+/t10-,11+/m0/s1.
What are the key properties of cis-(1S,2S)-2-[(1E)-3-methylbuta-1,3-dienyl]cyclopentane-1-carbaldehyde?
cis-(1S,2S)-2-[(1E)-3-methylbuta-1,3-dienyl]cyclopentane-1-carbaldehyde has a molecular weight of 164.25 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-2-[(1E)-3-methylbuta-1,3-dienyl]cyclopentane-1-carbaldehyde is sourced from PubChem (CID 101452743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).