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

C23H41ClO3 — CID 67920201

IUPAC(5-tridecyloxolan-2-ylidene)methyl 5-chloropentanoate
SMILESCCCCCCCCCCCCCC1CCC(=COC(=O)CCCCCl)O1
InChIInChI=1S/C23H41ClO3/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/h20-21H,2-19H2,1H3
InChIKeyCRVONYYEQXCNKZ-UHFFFAOYSA-N
MW401.03 g/mol
LogP7.66
Rot. Bonds17

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

(5-tridecyloxolan-2-ylidene)methyl 5-chloropentanoate (PubChem CID 67920201) has the molecular formula C23H41ClO3 and a molecular weight of 401.03 g/mol. Its IUPAC name is (5-tridecyloxolan-2-ylidene)methyl 5-chloropentanoate.

Molecular Properties

Compound Name(5-tridecyloxolan-2-ylidene)methyl 5-chloropentanoate
PubChem CID67920201
Molecular FormulaC23H41ClO3
Molecular Weight401.03 g/mol
Exact Mass400.27
IUPAC Name(5-tridecyloxolan-2-ylidene)methyl 5-chloropentanoate
SMILESCCCCCCCCCCCCCC1CCC(=COC(=O)CCCCCl)O1
InChIInChI=1S/C23H41ClO3/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/h20-21H,2-19H2,1H3
InChIKeyCRVONYYEQXCNKZ-UHFFFAOYSA-N
XLogP7.66
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.03
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(5-tridecyloxolan-2-yl)methyl 5-chloropentanoate
CID 14326609
5-octyloxolan-2-one
CID 16821
(5S)-5-tridecyloxolan-2-one
CID 11065462
(5S)-5-pentacosyloxolan-2-one
CID 11102176
6-undecyloxane-2,3-dione
CID 90743171
ethyl 12-[2-(4-chlorobutyl)-5-octyl-1,3-dioxolan-4-yl]dodecanoate
CID 175480744
(5R)-5-hexyloxolane-2-thione
CID 11953374
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
hexyl 7-(oxiran-2-yl)heptanoate
CID 170189676
formyl heptanoate
CID 57242473

Frequently Asked Questions

What is the IUPAC name of (5-tridecyloxolan-2-ylidene)methyl 5-chloropentanoate?
The IUPAC name of (5-tridecyloxolan-2-ylidene)methyl 5-chloropentanoate (CID 67920201) is (5-tridecyloxolan-2-ylidene)methyl 5-chloropentanoate.
What is the SMILES notation for (5-tridecyloxolan-2-ylidene)methyl 5-chloropentanoate?
The canonical SMILES for (5-tridecyloxolan-2-ylidene)methyl 5-chloropentanoate is CCCCCCCCCCCCCC1CCC(=COC(=O)CCCCCl)O1.
What is the InChIKey of (5-tridecyloxolan-2-ylidene)methyl 5-chloropentanoate?
The InChIKey is CRVONYYEQXCNKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41ClO3/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/h20-21H,2-19H2,1H3.
What are the key properties of (5-tridecyloxolan-2-ylidene)methyl 5-chloropentanoate?
(5-tridecyloxolan-2-ylidene)methyl 5-chloropentanoate has a molecular weight of 401.03 g/mol, XLogP of 7.66, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-tridecyloxolan-2-ylidene)methyl 5-chloropentanoate is sourced from PubChem (CID 67920201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).