6-ethyloctan-3-yl 5-chloropentanoate

C15H29ClO2 — CID 544314

IUPAC6-ethyloctan-3-yl 5-chloropentanoate
SMILESCCC(CC)CCC(CC)OC(=O)CCCCCl
InChIInChI=1S/C15H29ClO2/c1-4-13(5-2)10-11-14(6-3)18-15(17)9-7-8-12-16/h13-14H,4-12H2,1-3H3
InChIKeyIOVOTAPGOQVEHA-UHFFFAOYSA-N
MW276.85 g/mol
LogP4.93
Rot. Bonds11

About 6-ethyloctan-3-yl 5-chloropentanoate

6-ethyloctan-3-yl 5-chloropentanoate (PubChem CID 544314) has the molecular formula C15H29ClO2 and a molecular weight of 276.85 g/mol. Its IUPAC name is 6-ethyloctan-3-yl 5-chloropentanoate.

Molecular Properties

Compound Name6-ethyloctan-3-yl 5-chloropentanoate
PubChem CID544314
Molecular FormulaC15H29ClO2
Molecular Weight276.85 g/mol
Exact Mass276.19
IUPAC Name6-ethyloctan-3-yl 5-chloropentanoate
SMILESCCC(CC)CCC(CC)OC(=O)CCCCCl
InChIInChI=1S/C15H29ClO2/c1-4-13(5-2)10-11-14(6-3)18-15(17)9-7-8-12-16/h13-14H,4-12H2,1-3H3
InChIKeyIOVOTAPGOQVEHA-UHFFFAOYSA-N
XLogP4.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.85
LogP ≤ 54.93
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

10-O-(6-ethyloctan-3-yl) 1-O-(2-methylpropyl) decanedioate
CID 91729116
5-O-(6-ethyloctan-3-yl) 1-O-pentyl pentanedioate
CID 91708758
4-O-(6-ethyloctan-3-yl) 1-O-propyl butanedioate
CID 91702561
diheptan-3-yl nonanedioate
CID 91752130
4-O-(6-ethyloctan-3-yl) 1-O-pentyl butanedioate
CID 91702759
hexan-3-yl 6-bromohexanoate
CID 175414714
1-chloropentane;2,3-di(octadecanoyloxy)propyl octadecanoate
CID 174798937
4-O-(6-ethyloctan-3-yl) 1-O-hexyl butanedioate
CID 91701996
octan-3-yl octanoate
CID 22035452
octan-3-yl tetracosanoate
CID 87222171
undecan-3-yl nonanoate
CID 140749833
tetradecan-3-yl heptanoate
CID 146681550

Frequently Asked Questions

What is the IUPAC name of 6-ethyloctan-3-yl 5-chloropentanoate?
The IUPAC name of 6-ethyloctan-3-yl 5-chloropentanoate (CID 544314) is 6-ethyloctan-3-yl 5-chloropentanoate.
What is the SMILES notation for 6-ethyloctan-3-yl 5-chloropentanoate?
The canonical SMILES for 6-ethyloctan-3-yl 5-chloropentanoate is CCC(CC)CCC(CC)OC(=O)CCCCCl.
What is the InChIKey of 6-ethyloctan-3-yl 5-chloropentanoate?
The InChIKey is IOVOTAPGOQVEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29ClO2/c1-4-13(5-2)10-11-14(6-3)18-15(17)9-7-8-12-16/h13-14H,4-12H2,1-3H3.
What are the key properties of 6-ethyloctan-3-yl 5-chloropentanoate?
6-ethyloctan-3-yl 5-chloropentanoate has a molecular weight of 276.85 g/mol, XLogP of 4.93, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyloctan-3-yl 5-chloropentanoate is sourced from PubChem (CID 544314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).