2-(1,1,2,2,2-pentachloroethyl)heptanal

C9H13Cl5O — CID 102588021

IUPAC2-(1,1,2,2,2-pentachloroethyl)heptanal
SMILESCCCCCC(C=O)C(Cl)(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C9H13Cl5O/c1-2-3-4-5-7(6-15)8(10,11)9(12,13)14/h6-7H,2-5H2,1H3
InChIKeyIOMKFLYLPCYCGT-UHFFFAOYSA-N
MW314.47 g/mol
LogP4.93
Rot. Bonds6

About 2-(1,1,2,2,2-pentachloroethyl)heptanal

2-(1,1,2,2,2-pentachloroethyl)heptanal (PubChem CID 102588021) has the molecular formula C9H13Cl5O and a molecular weight of 314.47 g/mol. Its IUPAC name is 2-(1,1,2,2,2-pentachloroethyl)heptanal.

Molecular Properties

Compound Name2-(1,1,2,2,2-pentachloroethyl)heptanal
PubChem CID102588021
Molecular FormulaC9H13Cl5O
Molecular Weight314.47 g/mol
Exact Mass311.94
IUPAC Name2-(1,1,2,2,2-pentachloroethyl)heptanal
SMILESCCCCCC(C=O)C(Cl)(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C9H13Cl5O/c1-2-3-4-5-7(6-15)8(10,11)9(12,13)14/h6-7H,2-5H2,1H3
InChIKeyIOMKFLYLPCYCGT-UHFFFAOYSA-N
XLogP4.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 54.93
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'}

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Related Compounds

2-(trifluoromethyl)nonanal
CID 85157454
2-undecylpropanedial
CID 20505732
2-[3-(methoxymethyl)-2-methylhexan-3-yl]heptanal
CID 174720723
2-methyldodecanal
CID 87784106
(2S)-2-fluorohexadecanal
CID 134857256
(2S)-2-(hydroxyamino)heptanal
CID 143783582
2-(2-chloroethyl)decanal
CID 175197412
2-(6-chlorohexyl)dodecanal
CID 175197438
2-aminooctanal
CID 54076326
2-sulfanyltridecanal
CID 134564742
3-nonyldodecanal
CID 142613821
2-ethylheptadecanal
CID 18629573

Frequently Asked Questions

What is the IUPAC name of 2-(1,1,2,2,2-pentachloroethyl)heptanal?
The IUPAC name of 2-(1,1,2,2,2-pentachloroethyl)heptanal (CID 102588021) is 2-(1,1,2,2,2-pentachloroethyl)heptanal.
What is the SMILES notation for 2-(1,1,2,2,2-pentachloroethyl)heptanal?
The canonical SMILES for 2-(1,1,2,2,2-pentachloroethyl)heptanal is CCCCCC(C=O)C(Cl)(Cl)C(Cl)(Cl)Cl.
What is the InChIKey of 2-(1,1,2,2,2-pentachloroethyl)heptanal?
The InChIKey is IOMKFLYLPCYCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13Cl5O/c1-2-3-4-5-7(6-15)8(10,11)9(12,13)14/h6-7H,2-5H2,1H3.
What are the key properties of 2-(1,1,2,2,2-pentachloroethyl)heptanal?
2-(1,1,2,2,2-pentachloroethyl)heptanal has a molecular weight of 314.47 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,2,2,2-pentachloroethyl)heptanal is sourced from PubChem (CID 102588021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).