2-chloro-2-hydroxyheptanal

C7H13ClO2 — CID 118105386

IUPAC2-chloro-2-hydroxyheptanal
SMILESCCCCCC(O)(Cl)C=O
InChIInChI=1S/C7H13ClO2/c1-2-3-4-5-7(8,10)6-9/h6,10H,2-5H2,1H3
InChIKeyNCOCWESVYXZWDA-UHFFFAOYSA-N
MW164.63 g/mol
LogP1.69
Rot. Bonds5

About 2-chloro-2-hydroxyheptanal

2-chloro-2-hydroxyheptanal (PubChem CID 118105386) has the molecular formula C7H13ClO2 and a molecular weight of 164.63 g/mol. Its IUPAC name is 2-chloro-2-hydroxyheptanal.

Molecular Properties

Compound Name2-chloro-2-hydroxyheptanal
PubChem CID118105386
Molecular FormulaC7H13ClO2
Molecular Weight164.63 g/mol
Exact Mass164.06
IUPAC Name2-chloro-2-hydroxyheptanal
SMILESCCCCCC(O)(Cl)C=O
InChIInChI=1S/C7H13ClO2/c1-2-3-4-5-7(8,10)6-9/h6,10H,2-5H2,1H3
InChIKeyNCOCWESVYXZWDA-UHFFFAOYSA-N
XLogP1.69
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.63
LogP ≤ 51.69
H-Bond Donors ≤ 51
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': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

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CID 66038378
4-hydroxy-4-methyl-3-oxotridecanal
CID 173417901
2,2-diaminononadecanal
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2,3-dihexyl-2,3-dihydroxybutanedioic acid
CID 18506288
pentylsilane;2,2,2-trichloroacetaldehyde
CID 173215496
2,2-diethylundecanal
CID 152675442
2,3-dihydroxy-2,3-dioctadecylbutanedioic acid
CID 87193003
2,2-difluorodecanal
CID 14644932
11-chloro-11-decylpentacosane
CID 19690403
dodecane-1,1,1-triol
CID 22412604
triacontane-1,1,1-triol
CID 87376487
7-hexylhexadecan-7-ol
CID 141253911

Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-hydroxyheptanal?
The IUPAC name of 2-chloro-2-hydroxyheptanal (CID 118105386) is 2-chloro-2-hydroxyheptanal.
What is the SMILES notation for 2-chloro-2-hydroxyheptanal?
The canonical SMILES for 2-chloro-2-hydroxyheptanal is CCCCCC(O)(Cl)C=O.
What is the InChIKey of 2-chloro-2-hydroxyheptanal?
The InChIKey is NCOCWESVYXZWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13ClO2/c1-2-3-4-5-7(8,10)6-9/h6,10H,2-5H2,1H3.
What are the key properties of 2-chloro-2-hydroxyheptanal?
2-chloro-2-hydroxyheptanal has a molecular weight of 164.63 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-hydroxyheptanal is sourced from PubChem (CID 118105386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).