3-[2-(4-chlorobutoxy)ethoxymethyl]heptane

C14H29ClO2 — CID 129278916

IUPAC3-[2-(4-chlorobutoxy)ethoxymethyl]heptane
SMILESCCCCC(CC)COCCOCCCCCl
InChIInChI=1S/C14H29ClO2/c1-3-5-8-14(4-2)13-17-12-11-16-10-7-6-9-15/h14H,3-13H2,1-2H3
InChIKeyLEBLEDBNXQIKCB-UHFFFAOYSA-N
MW264.84 g/mol
LogP4.26
Rot. Bonds13

About 3-[2-(4-chlorobutoxy)ethoxymethyl]heptane

3-[2-(4-chlorobutoxy)ethoxymethyl]heptane (PubChem CID 129278916) has the molecular formula C14H29ClO2 and a molecular weight of 264.84 g/mol. Its IUPAC name is 3-[2-(4-chlorobutoxy)ethoxymethyl]heptane.

Molecular Properties

Compound Name3-[2-(4-chlorobutoxy)ethoxymethyl]heptane
PubChem CID129278916
Molecular FormulaC14H29ClO2
Molecular Weight264.84 g/mol
Exact Mass264.19
IUPAC Name3-[2-(4-chlorobutoxy)ethoxymethyl]heptane
SMILESCCCCC(CC)COCCOCCCCCl
InChIInChI=1S/C14H29ClO2/c1-3-5-8-14(4-2)13-17-12-11-16-10-7-6-9-15/h14H,3-13H2,1-2H3
InChIKeyLEBLEDBNXQIKCB-UHFFFAOYSA-N
XLogP4.26
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.84
LogP ≤ 54.26
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'}

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Related Compounds

3-[2-(2-chloroethoxy)ethoxymethyl]heptane
CID 63664806
1-[4-[2-[2-(2-ethylhexoxy)ethoxy]ethoxy]butoxy]dodecane
CID 129302674
(3S)-3-(2-chloroethoxymethyl)heptane
CID 40579971
2-[2-[2-[2-[2-(2-ethylhexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 86129872
decane;ethane;1-(2-ethyloctoxy)tetradecane
CID 155743358
8-(2-ethylhexoxy)octan-1-amine
CID 87537137
6-(2-ethylhexoxy)hexan-3-amine
CID 106800840
(3R)-3-[[(2R)-2-ethylhexoxy]methyl]heptane
CID 91827254
3-[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxymethyl]heptane
CID 171580547
tris[3-(2-ethylhexoxy)propyl]azanium
CID 173204281
3-[2-(2-methylhexoxy)ethoxymethyl]octane
CID 171470353
3-(2-ethylhexoxymethyl)heptane;titanium
CID 87161815

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorobutoxy)ethoxymethyl]heptane?
The IUPAC name of 3-[2-(4-chlorobutoxy)ethoxymethyl]heptane (CID 129278916) is 3-[2-(4-chlorobutoxy)ethoxymethyl]heptane.
What is the SMILES notation for 3-[2-(4-chlorobutoxy)ethoxymethyl]heptane?
The canonical SMILES for 3-[2-(4-chlorobutoxy)ethoxymethyl]heptane is CCCCC(CC)COCCOCCCCCl.
What is the InChIKey of 3-[2-(4-chlorobutoxy)ethoxymethyl]heptane?
The InChIKey is LEBLEDBNXQIKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29ClO2/c1-3-5-8-14(4-2)13-17-12-11-16-10-7-6-9-15/h14H,3-13H2,1-2H3.
What are the key properties of 3-[2-(4-chlorobutoxy)ethoxymethyl]heptane?
3-[2-(4-chlorobutoxy)ethoxymethyl]heptane has a molecular weight of 264.84 g/mol, XLogP of 4.26, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorobutoxy)ethoxymethyl]heptane is sourced from PubChem (CID 129278916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).