2-(6-chlorohexyl)dodecanal

C18H35ClO — CID 175197438

IUPAC2-(6-chlorohexyl)dodecanal
SMILESCCCCCCCCCCC(C=O)CCCCCCCl
InChIInChI=1S/C18H35ClO/c1-2-3-4-5-6-7-8-11-14-18(17-20)15-12-9-10-13-16-19/h17-18H,2-16H2,1H3
InChIKeyNKNGFKIEERRMPL-UHFFFAOYSA-N
MW302.93 g/mol
LogP6.52
Rot. Bonds16

About 2-(6-chlorohexyl)dodecanal

2-(6-chlorohexyl)dodecanal (PubChem CID 175197438) has the molecular formula C18H35ClO and a molecular weight of 302.93 g/mol. Its IUPAC name is 2-(6-chlorohexyl)dodecanal.

Molecular Properties

Compound Name2-(6-chlorohexyl)dodecanal
PubChem CID175197438
Molecular FormulaC18H35ClO
Molecular Weight302.93 g/mol
Exact Mass302.24
IUPAC Name2-(6-chlorohexyl)dodecanal
SMILESCCCCCCCCCCC(C=O)CCCCCCCl
InChIInChI=1S/C18H35ClO/c1-2-3-4-5-6-7-8-11-14-18(17-20)15-12-9-10-13-16-19/h17-18H,2-16H2,1H3
InChIKeyNKNGFKIEERRMPL-UHFFFAOYSA-N
XLogP6.52
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.93
LogP ≤ 56.52
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-(2-chloroethyl)decanal
CID 175197412
2-ethylheptadecanal
CID 18629573
2-undecylpentadecanedial
CID 91207185
2-(2-aminoethyl)heptanal
CID 163417417
2-hexadecylbutanedial
CID 23443177
2-dodecylbutanedial
CID 19787656
5-chloro-2-ethylpentanal
CID 13118181
1-chloro-5-iodopentadecane
CID 122583752
2-prop-2-enyloctadecanal
CID 173235739
1-methyltricosane-1,6,12,19-tetracarbaldehyde
CID 174477373
1-chlorononane
CID 17185
1-chloropentane;tetracosane
CID 174427484

Frequently Asked Questions

What is the IUPAC name of 2-(6-chlorohexyl)dodecanal?
The IUPAC name of 2-(6-chlorohexyl)dodecanal (CID 175197438) is 2-(6-chlorohexyl)dodecanal.
What is the SMILES notation for 2-(6-chlorohexyl)dodecanal?
The canonical SMILES for 2-(6-chlorohexyl)dodecanal is CCCCCCCCCCC(C=O)CCCCCCCl.
What is the InChIKey of 2-(6-chlorohexyl)dodecanal?
The InChIKey is NKNGFKIEERRMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35ClO/c1-2-3-4-5-6-7-8-11-14-18(17-20)15-12-9-10-13-16-19/h17-18H,2-16H2,1H3.
What are the key properties of 2-(6-chlorohexyl)dodecanal?
2-(6-chlorohexyl)dodecanal has a molecular weight of 302.93 g/mol, XLogP of 6.52, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chlorohexyl)dodecanal is sourced from PubChem (CID 175197438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).