2-[(Z)-but-2-enyl]-3,5-dimethoxycyclopentane-1-carbaldehyde

C12H20O3 — CID 59917198

IUPAC2-[(Z)-but-2-enyl]-3,5-dimethoxycyclopentane-1-carbaldehyde
SMILESC/C=C\CC1C(OC)CC(OC)C1C=O
InChIInChI=1S/C12H20O3/c1-4-5-6-9-10(8-13)12(15-3)7-11(9)14-2/h4-5,8-12H,6-7H2,1-3H3/b5-4-
InChIKeyLEFFBDCTRHOAGF-PLNGDYQASA-N
MW212.29 g/mol
LogP1.82
Rot. Bonds5

About 2-[(Z)-but-2-enyl]-3,5-dimethoxycyclopentane-1-carbaldehyde

2-[(Z)-but-2-enyl]-3,5-dimethoxycyclopentane-1-carbaldehyde (PubChem CID 59917198) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 2-[(Z)-but-2-enyl]-3,5-dimethoxycyclopentane-1-carbaldehyde.

Molecular Properties

Compound Name2-[(Z)-but-2-enyl]-3,5-dimethoxycyclopentane-1-carbaldehyde
PubChem CID59917198
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name2-[(Z)-but-2-enyl]-3,5-dimethoxycyclopentane-1-carbaldehyde
SMILESC/C=C\CC1C(OC)CC(OC)C1C=O
InChIInChI=1S/C12H20O3/c1-4-5-6-9-10(8-13)12(15-3)7-11(9)14-2/h4-5,8-12H,6-7H2,1-3H3/b5-4-
InChIKeyLEFFBDCTRHOAGF-PLNGDYQASA-N
XLogP1.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(hydroxymethyl)-2,6-dimethoxycyclohexane-1,3-dicarbaldehyde
CID 88896393
methyl (Z)-7-[(1S,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-formylcyclopentyl]hept-5-enoate
CID 11145509
(1S,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(2Z,5Z)-octa-2,5-dienyl]cyclopentane-1-carbaldehyde
CID 101166285
methyl 7-[2-(3-hydroxyoct-1-enyl)-3,5-dimethoxycyclopentyl]hept-5-enoate
CID 90967713
[(1R,2R,3S,4S)-4-benzoyloxy-3-formyl-2-[(Z)-5-methoxy-5-oxopent-2-enyl]cyclopentyl] benzoate
CID 10742183
1-[2-(7-hydroxyhept-2-enyl)-3,5-dimethoxycyclopentyl]oct-1-en-3-ol
CID 91151253
(1R,2S,4R)-3-[(Z)-7-hydroxyhept-2-enyl]-2-[(E)-8-hydroxyoct-1-enyl]-4-methoxycyclopentan-1-ol
CID 67586033
CID 89201025
CID 89201025
(3aR,5R)-5-methoxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde
CID 58654717
1-[(Z)-but-2-enyl]-2-methylcyclopropane
CID 143324867
(2S)-1-but-2-enyl-2-methylcyclopropane
CID 59524462
methyl (Z)-7-[(2R,3R,5S)-5-hydroxy-2-[(E)-8-hydroxyoct-1-enyl]-3-methoxycyclopentyl]hept-5-enoate
CID 67583848

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-but-2-enyl]-3,5-dimethoxycyclopentane-1-carbaldehyde?
The IUPAC name of 2-[(Z)-but-2-enyl]-3,5-dimethoxycyclopentane-1-carbaldehyde (CID 59917198) is 2-[(Z)-but-2-enyl]-3,5-dimethoxycyclopentane-1-carbaldehyde.
What is the SMILES notation for 2-[(Z)-but-2-enyl]-3,5-dimethoxycyclopentane-1-carbaldehyde?
The canonical SMILES for 2-[(Z)-but-2-enyl]-3,5-dimethoxycyclopentane-1-carbaldehyde is C/C=C\CC1C(OC)CC(OC)C1C=O.
What is the InChIKey of 2-[(Z)-but-2-enyl]-3,5-dimethoxycyclopentane-1-carbaldehyde?
The InChIKey is LEFFBDCTRHOAGF-PLNGDYQASA-N. The full InChI is InChI=1S/C12H20O3/c1-4-5-6-9-10(8-13)12(15-3)7-11(9)14-2/h4-5,8-12H,6-7H2,1-3H3/b5-4-.
What are the key properties of 2-[(Z)-but-2-enyl]-3,5-dimethoxycyclopentane-1-carbaldehyde?
2-[(Z)-but-2-enyl]-3,5-dimethoxycyclopentane-1-carbaldehyde has a molecular weight of 212.29 g/mol, XLogP of 1.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-but-2-enyl]-3,5-dimethoxycyclopentane-1-carbaldehyde is sourced from PubChem (CID 59917198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).