(5-tridecyloxolan-2-yl)methyl 5-chloropentanoate

C23H43ClO3 — CID 14326609

IUPAC(5-tridecyloxolan-2-yl)methyl 5-chloropentanoate
SMILESCCCCCCCCCCCCCC1CCC(COC(=O)CCCCCl)O1
InChIInChI=1S/C23H43ClO3/c1-2-3-4-5-6-7-8-9-10-11-12-15-21-17-18-22(27-21)20-26-23(25)16-13-14-19-24/h21-22H,2-20H2,1H3
InChIKeyWURCXNIPOZTATC-UHFFFAOYSA-N
MW403.05 g/mol
LogP7.19
Rot. Bonds18

About (5-tridecyloxolan-2-yl)methyl 5-chloropentanoate

(5-tridecyloxolan-2-yl)methyl 5-chloropentanoate (PubChem CID 14326609) has the molecular formula C23H43ClO3 and a molecular weight of 403.05 g/mol. Its IUPAC name is (5-tridecyloxolan-2-yl)methyl 5-chloropentanoate.

Molecular Properties

Compound Name(5-tridecyloxolan-2-yl)methyl 5-chloropentanoate
PubChem CID14326609
Molecular FormulaC23H43ClO3
Molecular Weight403.05 g/mol
Exact Mass402.29
IUPAC Name(5-tridecyloxolan-2-yl)methyl 5-chloropentanoate
SMILESCCCCCCCCCCCCCC1CCC(COC(=O)CCCCCl)O1
InChIInChI=1S/C23H43ClO3/c1-2-3-4-5-6-7-8-9-10-11-12-15-21-17-18-22(27-21)20-26-23(25)16-13-14-19-24/h21-22H,2-20H2,1H3
InChIKeyWURCXNIPOZTATC-UHFFFAOYSA-N
XLogP7.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.05
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

[(2S,5S)-5-(iodomethyl)oxolan-2-yl]methyl pentanoate
CID 118183523
ethyl 12-[2-(4-chlorobutyl)-5-octyl-1,3-dioxolan-4-yl]dodecanoate
CID 175480744
methyl 11-[(2S,5S)-5-propyloxolan-2-yl]undecanoate
CID 71389588
[6-(hydroxymethyl)-1,4-dioxan-2-yl]methyl dodecanoate
CID 101106650
(2S,5R)-2,5-di(pentadecyl)oxolane
CID 71352690
methyl 4-(6-heptadecyloxan-2-yl)butanoate
CID 543638
(2-hydroxy-2-oxo-1,2λ5-oxaphospholan-5-yl)methyl decanoate
CID 101405193
(17-dodecyl-1,4,7,10,13,16,19,22-octaoxacyclotetracos-2-yl)methyl hexadecanoate
CID 164608718
6-O-(8-chlorooctyl) 1-O-pentadecyl hexanedioate
CID 91714118
10-O-(8-chlorooctyl) 1-O-decyl decanedioate
CID 91729595
6-O-(10-chlorodecyl) 1-O-hexyl hexanedioate
CID 91713998
(5-tridecyloxolan-2-ylidene)methyl 5-chloropentanoate
CID 67920201

Frequently Asked Questions

What is the IUPAC name of (5-tridecyloxolan-2-yl)methyl 5-chloropentanoate?
The IUPAC name of (5-tridecyloxolan-2-yl)methyl 5-chloropentanoate (CID 14326609) is (5-tridecyloxolan-2-yl)methyl 5-chloropentanoate.
What is the SMILES notation for (5-tridecyloxolan-2-yl)methyl 5-chloropentanoate?
The canonical SMILES for (5-tridecyloxolan-2-yl)methyl 5-chloropentanoate is CCCCCCCCCCCCCC1CCC(COC(=O)CCCCCl)O1.
What is the InChIKey of (5-tridecyloxolan-2-yl)methyl 5-chloropentanoate?
The InChIKey is WURCXNIPOZTATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H43ClO3/c1-2-3-4-5-6-7-8-9-10-11-12-15-21-17-18-22(27-21)20-26-23(25)16-13-14-19-24/h21-22H,2-20H2,1H3.
What are the key properties of (5-tridecyloxolan-2-yl)methyl 5-chloropentanoate?
(5-tridecyloxolan-2-yl)methyl 5-chloropentanoate has a molecular weight of 403.05 g/mol, XLogP of 7.19, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-tridecyloxolan-2-yl)methyl 5-chloropentanoate is sourced from PubChem (CID 14326609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).