3-chloro-4-(1-methylcyclopentyl)oxybenzaldehyde

C13H15ClO2 — CID 117052495

IUPAC3-chloro-4-(1-methylcyclopentyl)oxybenzaldehyde
SMILESCC1(Oc2ccc(C=O)cc2Cl)CCCC1
InChIInChI=1S/C13H15ClO2/c1-13(6-2-3-7-13)16-12-5-4-10(9-15)8-11(12)14/h4-5,8-9H,2-3,6-7H2,1H3
InChIKeyDMVASPYQCOTJQX-UHFFFAOYSA-N
MW238.71 g/mol
LogP3.86
Rot. Bonds3

About 3-chloro-4-(1-methylcyclopentyl)oxybenzaldehyde

3-chloro-4-(1-methylcyclopentyl)oxybenzaldehyde (PubChem CID 117052495) has the molecular formula C13H15ClO2 and a molecular weight of 238.71 g/mol. Its IUPAC name is 3-chloro-4-(1-methylcyclopentyl)oxybenzaldehyde.

Molecular Properties

Compound Name3-chloro-4-(1-methylcyclopentyl)oxybenzaldehyde
PubChem CID117052495
Molecular FormulaC13H15ClO2
Molecular Weight238.71 g/mol
Exact Mass238.08
IUPAC Name3-chloro-4-(1-methylcyclopentyl)oxybenzaldehyde
SMILESCC1(Oc2ccc(C=O)cc2Cl)CCCC1
InChIInChI=1S/C13H15ClO2/c1-13(6-2-3-7-13)16-12-5-4-10(9-15)8-11(12)14/h4-5,8-9H,2-3,6-7H2,1H3
InChIKeyDMVASPYQCOTJQX-UHFFFAOYSA-N
XLogP3.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.71
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(1-methylcyclopentyl)oxybenzaldehyde?
The IUPAC name of 3-chloro-4-(1-methylcyclopentyl)oxybenzaldehyde (CID 117052495) is 3-chloro-4-(1-methylcyclopentyl)oxybenzaldehyde.
What is the SMILES notation for 3-chloro-4-(1-methylcyclopentyl)oxybenzaldehyde?
The canonical SMILES for 3-chloro-4-(1-methylcyclopentyl)oxybenzaldehyde is CC1(Oc2ccc(C=O)cc2Cl)CCCC1.
What is the InChIKey of 3-chloro-4-(1-methylcyclopentyl)oxybenzaldehyde?
The InChIKey is DMVASPYQCOTJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO2/c1-13(6-2-3-7-13)16-12-5-4-10(9-15)8-11(12)14/h4-5,8-9H,2-3,6-7H2,1H3.
What are the key properties of 3-chloro-4-(1-methylcyclopentyl)oxybenzaldehyde?
3-chloro-4-(1-methylcyclopentyl)oxybenzaldehyde has a molecular weight of 238.71 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(1-methylcyclopentyl)oxybenzaldehyde is sourced from PubChem (CID 117052495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).