(3S)-3-(2-chloroethoxymethyl)heptane

C10H21ClO — CID 40579971

IUPAC(3S)-3-(2-chloroethoxymethyl)heptane
SMILESCCCC[C@H](CC)COCCCl
InChIInChI=1S/C10H21ClO/c1-3-5-6-10(4-2)9-12-8-7-11/h10H,3-9H2,1-2H3/t10-/m0/s1
InChIKeyNPLCQPLXTGKYAQ-JTQLQIEISA-N
MW192.73 g/mol
LogP3.46
Rot. Bonds8

About (3S)-3-(2-chloroethoxymethyl)heptane

(3S)-3-(2-chloroethoxymethyl)heptane (PubChem CID 40579971) has the molecular formula C10H21ClO and a molecular weight of 192.73 g/mol. Its IUPAC name is (3S)-3-(2-chloroethoxymethyl)heptane.

Molecular Properties

Compound Name(3S)-3-(2-chloroethoxymethyl)heptane
PubChem CID40579971
Molecular FormulaC10H21ClO
Molecular Weight192.73 g/mol
Exact Mass192.13
IUPAC Name(3S)-3-(2-chloroethoxymethyl)heptane
SMILESCCCC[C@H](CC)COCCCl
InChIInChI=1S/C10H21ClO/c1-3-5-6-10(4-2)9-12-8-7-11/h10H,3-9H2,1-2H3/t10-/m0/s1
InChIKeyNPLCQPLXTGKYAQ-JTQLQIEISA-N
XLogP3.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.73
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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
3-[2-(4-chlorobutoxy)ethoxymethyl]heptane
CID 129278916
(3R)-3-[[(2R)-2-ethylhexoxy]methyl]heptane
CID 91827254
3-(2-ethylhexoxymethyl)heptane;titanium
CID 87161815
6-(2-ethylhexoxy)hexan-3-amine
CID 106800840
2-[(2S)-2-ethylhexoxy]-N,N-bis[2-[(2S)-2-ethylhexoxy]ethyl]ethanamine
CID 97464992
1-[4-[2-[2-(2-ethylhexoxy)ethoxy]ethoxy]butoxy]dodecane
CID 129302674
2-[(2S)-2-ethylhexoxy]-N-[2-[(2R)-2-ethylhexoxy]ethyl]ethanamine
CID 27255212
3-[2-(2-methylhexoxy)ethoxymethyl]octane
CID 171470353
2-[2-[2-[2-[2-(2-ethylhexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 86129872
tris[3-(2-ethylhexoxy)propyl]azanium
CID 173204281
decane;ethane;1-(2-ethyloctoxy)tetradecane
CID 155743358

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-chloroethoxymethyl)heptane?
The IUPAC name of (3S)-3-(2-chloroethoxymethyl)heptane (CID 40579971) is (3S)-3-(2-chloroethoxymethyl)heptane.
What is the SMILES notation for (3S)-3-(2-chloroethoxymethyl)heptane?
The canonical SMILES for (3S)-3-(2-chloroethoxymethyl)heptane is CCCC[C@H](CC)COCCCl.
What is the InChIKey of (3S)-3-(2-chloroethoxymethyl)heptane?
The InChIKey is NPLCQPLXTGKYAQ-JTQLQIEISA-N. The full InChI is InChI=1S/C10H21ClO/c1-3-5-6-10(4-2)9-12-8-7-11/h10H,3-9H2,1-2H3/t10-/m0/s1.
What are the key properties of (3S)-3-(2-chloroethoxymethyl)heptane?
(3S)-3-(2-chloroethoxymethyl)heptane has a molecular weight of 192.73 g/mol, XLogP of 3.46, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-chloroethoxymethyl)heptane is sourced from PubChem (CID 40579971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).