2-[(3S)-3-benzyl-1-hydroxycyclopentyl]acetaldehyde;carbon dioxide

C15H18O4 — CID 160668693

IUPAC2-[(3S)-3-benzyl-1-hydroxycyclopentyl]acetaldehyde;carbon dioxide
SMILESO=C=O.O=CCC1(O)CC[C@@H](Cc2ccccc2)C1
InChIInChI=1S/C14H18O2.CO2/c15-9-8-14(16)7-6-13(11-14)10-12-4-2-1-3-5-12;2-1-3/h1-5,9,13,16H,6-8,10-11H2;/t13-,14?;/m0./s1
InChIKeyRMQKWEFSNDVAQL-GPFYXIAXSA-N
MW262.31 g/mol
LogP1.77
Rot. Bonds4

About 2-[(3S)-3-benzyl-1-hydroxycyclopentyl]acetaldehyde;carbon dioxide

2-[(3S)-3-benzyl-1-hydroxycyclopentyl]acetaldehyde;carbon dioxide (PubChem CID 160668693) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is 2-[(3S)-3-benzyl-1-hydroxycyclopentyl]acetaldehyde;carbon dioxide.

Molecular Properties

Compound Name2-[(3S)-3-benzyl-1-hydroxycyclopentyl]acetaldehyde;carbon dioxide
PubChem CID160668693
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Name2-[(3S)-3-benzyl-1-hydroxycyclopentyl]acetaldehyde;carbon dioxide
SMILESO=C=O.O=CCC1(O)CC[C@@H](Cc2ccccc2)C1
InChIInChI=1S/C14H18O2.CO2/c15-9-8-14(16)7-6-13(11-14)10-12-4-2-1-3-5-12;2-1-3/h1-5,9,13,16H,6-8,10-11H2;/t13-,14?;/m0./s1
InChIKeyRMQKWEFSNDVAQL-GPFYXIAXSA-N
XLogP1.77
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3R)-3-(benzylperoxymethyl)-1-hydroxycyclopentyl]acetaldehyde
CID 88863415
3-benzyl-1-hydroxycyclopentane-1-carbonitrile
CID 14649697
3-benzyl-1-methylcyclopentane-1-carbonitrile
CID 142227869
2-[(1S)-1-(aminomethyl)-3-benzylcyclopentyl]acetic acid
CID 69439293
cyclopentylmethylbenzene;formamide
CID 174870384
1-[(benzylamino)methyl]-4-ethylcyclohexan-1-ol
CID 62772640
2-[2-(benzylperoxymethyl)-1-hydroxycyclopentyl]acetaldehyde
CID 88863431
1-[[(3-benzylcyclopentyl)amino]methyl]cyclopentan-1-ol
CID 154840849
carbon dioxide;trans-benzyl (1S,3S)-3-benzylcyclopentane-1-carboxylate
CID 157404672
(E)-3-amino-N-[2-(4-benzyl-1-hydroxycyclohexyl)ethyl]-2-methanimidoylprop-2-enamide
CID 143476680
ethyl 2-(4-benzyl-4-hydroxycyclohexyl)acetate
CID 58909897
4-benzyl-2-(methoxymethyl)-2-methylpiperidine
CID 117258529

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-benzyl-1-hydroxycyclopentyl]acetaldehyde;carbon dioxide?
The IUPAC name of 2-[(3S)-3-benzyl-1-hydroxycyclopentyl]acetaldehyde;carbon dioxide (CID 160668693) is 2-[(3S)-3-benzyl-1-hydroxycyclopentyl]acetaldehyde;carbon dioxide.
What is the SMILES notation for 2-[(3S)-3-benzyl-1-hydroxycyclopentyl]acetaldehyde;carbon dioxide?
The canonical SMILES for 2-[(3S)-3-benzyl-1-hydroxycyclopentyl]acetaldehyde;carbon dioxide is O=C=O.O=CCC1(O)CC[C@@H](Cc2ccccc2)C1.
What is the InChIKey of 2-[(3S)-3-benzyl-1-hydroxycyclopentyl]acetaldehyde;carbon dioxide?
The InChIKey is RMQKWEFSNDVAQL-GPFYXIAXSA-N. The full InChI is InChI=1S/C14H18O2.CO2/c15-9-8-14(16)7-6-13(11-14)10-12-4-2-1-3-5-12;2-1-3/h1-5,9,13,16H,6-8,10-11H2;/t13-,14?;/m0./s1.
What are the key properties of 2-[(3S)-3-benzyl-1-hydroxycyclopentyl]acetaldehyde;carbon dioxide?
2-[(3S)-3-benzyl-1-hydroxycyclopentyl]acetaldehyde;carbon dioxide has a molecular weight of 262.31 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-benzyl-1-hydroxycyclopentyl]acetaldehyde;carbon dioxide is sourced from PubChem (CID 160668693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).