5-chloro-2-pent-3-ynoxybenzaldehyde

C12H11ClO2 — CID 104744169

IUPAC5-chloro-2-pent-3-ynoxybenzaldehyde
SMILESCC#CCCOc1ccc(Cl)cc1C=O
InChIInChI=1S/C12H11ClO2/c1-2-3-4-7-15-12-6-5-11(13)8-10(12)9-14/h5-6,8-9H,4,7H2,1H3
InChIKeyVEPQPWKCKXQYJI-UHFFFAOYSA-N
MW222.67 g/mol
LogP2.94
Rot. Bonds4

About 5-chloro-2-pent-3-ynoxybenzaldehyde

5-chloro-2-pent-3-ynoxybenzaldehyde (PubChem CID 104744169) has the molecular formula C12H11ClO2 and a molecular weight of 222.67 g/mol. Its IUPAC name is 5-chloro-2-pent-3-ynoxybenzaldehyde.

Molecular Properties

Compound Name5-chloro-2-pent-3-ynoxybenzaldehyde
PubChem CID104744169
Molecular FormulaC12H11ClO2
Molecular Weight222.67 g/mol
Exact Mass222.04
IUPAC Name5-chloro-2-pent-3-ynoxybenzaldehyde
SMILESCC#CCCOc1ccc(Cl)cc1C=O
InChIInChI=1S/C12H11ClO2/c1-2-3-4-7-15-12-6-5-11(13)8-10(12)9-14/h5-6,8-9H,4,7H2,1H3
InChIKeyVEPQPWKCKXQYJI-UHFFFAOYSA-N
XLogP2.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.67
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-but-2-ynoxy-5-chlorobenzaldehyde
CID 62310355
5-bromo-2-pent-3-ynoxybenzaldehyde
CID 104744018
5-chloro-2-(3-hydroxy-3-methylbutoxy)benzaldehyde
CID 79354849
5-chloro-2-[2-(2-chlorophenoxy)ethoxy]benzaldehyde
CID 22684407
5-chloro-2-(3,3,3-trifluoropropoxy)benzaldehyde
CID 60772707
5-chloro-2-[2-(2,5-dimethylphenoxy)ethoxy]benzaldehyde
CID 20992054
3-nitro-4-pent-3-ynoxybenzaldehyde
CID 104744033
5-chloro-2-[(4-methylphenyl)methoxy]benzaldehyde
CID 892242
3-fluoro-2-pent-3-ynoxybenzaldehyde
CID 104807935
5-chloro-2-(2-phenylsulfanylethoxy)benzaldehyde
CID 79222426
5-chloro-2-[2-(4-propylphenoxy)ethoxy]benzaldehyde
CID 20988288
5-chloro-2-(pyrimidin-2-ylmethoxy)benzaldehyde
CID 62699555

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-pent-3-ynoxybenzaldehyde?
The IUPAC name of 5-chloro-2-pent-3-ynoxybenzaldehyde (CID 104744169) is 5-chloro-2-pent-3-ynoxybenzaldehyde.
What is the SMILES notation for 5-chloro-2-pent-3-ynoxybenzaldehyde?
The canonical SMILES for 5-chloro-2-pent-3-ynoxybenzaldehyde is CC#CCCOc1ccc(Cl)cc1C=O.
What is the InChIKey of 5-chloro-2-pent-3-ynoxybenzaldehyde?
The InChIKey is VEPQPWKCKXQYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClO2/c1-2-3-4-7-15-12-6-5-11(13)8-10(12)9-14/h5-6,8-9H,4,7H2,1H3.
What are the key properties of 5-chloro-2-pent-3-ynoxybenzaldehyde?
5-chloro-2-pent-3-ynoxybenzaldehyde has a molecular weight of 222.67 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-pent-3-ynoxybenzaldehyde is sourced from PubChem (CID 104744169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).