1-(6-chloro-1-heptoxyhexoxy)heptane

C20H41ClO2 — CID 165175032

IUPAC1-(6-chloro-1-heptoxyhexoxy)heptane
SMILESCCCCCCCOC(CCCCCCl)OCCCCCCC
InChIInChI=1S/C20H41ClO2/c1-3-5-7-9-14-18-22-20(16-12-11-13-17-21)23-19-15-10-8-6-4-2/h20H,3-19H2,1-2H3
InChIKeyJFQVJKJIPIQZQI-UHFFFAOYSA-N
MW349.00 g/mol
LogP7.09
Rot. Bonds19

About 1-(6-chloro-1-heptoxyhexoxy)heptane

1-(6-chloro-1-heptoxyhexoxy)heptane (PubChem CID 165175032) has the molecular formula C20H41ClO2 and a molecular weight of 349.00 g/mol. Its IUPAC name is 1-(6-chloro-1-heptoxyhexoxy)heptane.

Molecular Properties

Compound Name1-(6-chloro-1-heptoxyhexoxy)heptane
PubChem CID165175032
Molecular FormulaC20H41ClO2
Molecular Weight349.00 g/mol
Exact Mass348.28
IUPAC Name1-(6-chloro-1-heptoxyhexoxy)heptane
SMILESCCCCCCCOC(CCCCCCl)OCCCCCCC
InChIInChI=1S/C20H41ClO2/c1-3-5-7-9-14-18-22-20(16-12-11-13-17-21)23-19-15-10-8-6-4-2/h20H,3-19H2,1-2H3
InChIKeyJFQVJKJIPIQZQI-UHFFFAOYSA-N
XLogP7.09
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.00
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(Z)-1-chloro-11,11-dioctoxyundec-4-ene
CID 165175011
1,1-dibutoxyoctane
CID 54557001
(Z)-1-chloro-14,14-dioctoxytetradec-3-ene
CID 163205372
(Z)-1-chloro-12,12-dihexoxydodec-3-ene
CID 163205362
6-methyl-1,1-dioctoxyheptane
CID 171428766
11,11-dibutoxy-1-chloroundec-4-yne
CID 165174995
10-bromo-1,1-di(nonoxy)decane
CID 146509943
1-(15,15-dioctoxy-1-propoxypentadecoxy)-15,15-dioctoxy-1-propoxypentadecane
CID 175225222
1-(7-bromo-1-octoxyheptoxy)octane
CID 146464261
1,5-dibutoxy-1-[5-[5-(1,5-dibutoxypentoxy)pentoxy]pentoxy]pentane
CID 175168734
15-[19,19-di(nonoxy)nonadecan-5-yloxy]-1,1-di(nonoxy)nonadecane
CID 175226226
4,4-di(tetradecoxy)butan-1-amine
CID 87630255

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-1-heptoxyhexoxy)heptane?
The IUPAC name of 1-(6-chloro-1-heptoxyhexoxy)heptane (CID 165175032) is 1-(6-chloro-1-heptoxyhexoxy)heptane.
What is the SMILES notation for 1-(6-chloro-1-heptoxyhexoxy)heptane?
The canonical SMILES for 1-(6-chloro-1-heptoxyhexoxy)heptane is CCCCCCCOC(CCCCCCl)OCCCCCCC.
What is the InChIKey of 1-(6-chloro-1-heptoxyhexoxy)heptane?
The InChIKey is JFQVJKJIPIQZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H41ClO2/c1-3-5-7-9-14-18-22-20(16-12-11-13-17-21)23-19-15-10-8-6-4-2/h20H,3-19H2,1-2H3.
What are the key properties of 1-(6-chloro-1-heptoxyhexoxy)heptane?
1-(6-chloro-1-heptoxyhexoxy)heptane has a molecular weight of 349.00 g/mol, XLogP of 7.09, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-1-heptoxyhexoxy)heptane is sourced from PubChem (CID 165175032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).