2-(2-chloroethyl)tricos-2-enal

C25H47ClO — CID 175199289

IUPAC2-(2-chloroethyl)tricos-2-enal
SMILESCCCCCCCCCCCCCCCCCCCCC=C(C=O)CCCl
InChIInChI=1S/C25H47ClO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(24-27)22-23-26/h21,24H,2-20,22-23H2,1H3
InChIKeyLQQIMKMYEMQJSH-UHFFFAOYSA-N
MW399.10 g/mol
LogP9.17
Rot. Bonds22

About 2-(2-chloroethyl)tricos-2-enal

2-(2-chloroethyl)tricos-2-enal (PubChem CID 175199289) has the molecular formula C25H47ClO and a molecular weight of 399.10 g/mol. Its IUPAC name is 2-(2-chloroethyl)tricos-2-enal.

Molecular Properties

Compound Name2-(2-chloroethyl)tricos-2-enal
PubChem CID175199289
Molecular FormulaC25H47ClO
Molecular Weight399.10 g/mol
Exact Mass398.33
IUPAC Name2-(2-chloroethyl)tricos-2-enal
SMILESCCCCCCCCCCCCCCCCCCCCC=C(C=O)CCCl
InChIInChI=1S/C25H47ClO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(24-27)22-23-26/h21,24H,2-20,22-23H2,1H3
InChIKeyLQQIMKMYEMQJSH-UHFFFAOYSA-N
XLogP9.17
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds22
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.10
LogP ≤ 59.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 54074680
2-octadecyldocos-2-enal
CID 54072385
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CID 173412811
2-heptyldodec-2-enal;hex-2-enal
CID 88679178
2-iodooct-2-enal
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CID 175590598
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CID 175209916
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CID 73110484
(Z)-2-decyl-3-deuteriotetradec-2-enal
CID 102241352
2-(2-methylpentyl)oct-2-enal
CID 54262273
1-chlorohexane;hexanal
CID 175205493

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)tricos-2-enal?
The IUPAC name of 2-(2-chloroethyl)tricos-2-enal (CID 175199289) is 2-(2-chloroethyl)tricos-2-enal.
What is the SMILES notation for 2-(2-chloroethyl)tricos-2-enal?
The canonical SMILES for 2-(2-chloroethyl)tricos-2-enal is CCCCCCCCCCCCCCCCCCCCC=C(C=O)CCCl.
What is the InChIKey of 2-(2-chloroethyl)tricos-2-enal?
The InChIKey is LQQIMKMYEMQJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H47ClO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(24-27)22-23-26/h21,24H,2-20,22-23H2,1H3.
What are the key properties of 2-(2-chloroethyl)tricos-2-enal?
2-(2-chloroethyl)tricos-2-enal has a molecular weight of 399.10 g/mol, XLogP of 9.17, 22 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)tricos-2-enal is sourced from PubChem (CID 175199289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).