10-O-(4-chlorophenyl) 1-O-pentyl decanedioate

C21H31ClO4 — CID 91729238

IUPAC10-O-(4-chlorophenyl) 1-O-pentyl decanedioate
SMILESCCCCCOC(=O)CCCCCCCCC(=O)Oc1ccc(Cl)cc1
InChIInChI=1S/C21H31ClO4/c1-2-3-10-17-25-20(23)11-8-6-4-5-7-9-12-21(24)26-19-15-13-18(22)14-16-19/h13-16H,2-12,17H2,1H3
InChIKeyRQLOTQHSBSAXJB-UHFFFAOYSA-N
MW382.93 g/mol
LogP6.10
Rot. Bonds14

About 10-O-(4-chlorophenyl) 1-O-pentyl decanedioate

10-O-(4-chlorophenyl) 1-O-pentyl decanedioate (PubChem CID 91729238) has the molecular formula C21H31ClO4 and a molecular weight of 382.93 g/mol. Its IUPAC name is 10-O-(4-chlorophenyl) 1-O-pentyl decanedioate.

Molecular Properties

Compound Name10-O-(4-chlorophenyl) 1-O-pentyl decanedioate
PubChem CID91729238
Molecular FormulaC21H31ClO4
Molecular Weight382.93 g/mol
Exact Mass382.19
IUPAC Name10-O-(4-chlorophenyl) 1-O-pentyl decanedioate
SMILESCCCCCOC(=O)CCCCCCCCC(=O)Oc1ccc(Cl)cc1
InChIInChI=1S/C21H31ClO4/c1-2-3-10-17-25-20(23)11-8-6-4-5-7-9-12-21(24)26-19-15-13-18(22)14-16-19/h13-16H,2-12,17H2,1H3
InChIKeyRQLOTQHSBSAXJB-UHFFFAOYSA-N
XLogP6.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.93
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

7-O-(4-chlorophenyl) 1-O-heptyl heptanedioate
CID 91712617
6-O-(4-chlorophenyl) 1-O-pentyl hexanedioate
CID 91713543
6-O-(4-methoxyphenyl) 1-O-octyl hexanedioate
CID 91712340
1-O-octyl 10-O-(4-propan-2-ylphenyl) decanedioate
CID 91715578
6-O-phenyl 1-O-undecyl hexanedioate
CID 91713633
1-O-decyl 7-O-(3,4-dichlorophenyl) heptanedioate
CID 91718263
7-O-(3,4-dichlorophenyl) 1-O-pentyl heptanedioate
CID 91712685
(4-chlorophenyl) pentanoate
CID 532709
6-O-(4-tert-butylphenyl) 1-O-hexyl hexanedioate
CID 91715198
10-O-(3-chlorophenyl) 1-O-nonyl decanedioate
CID 91729529
10-O-(3-chlorophenyl) 1-O-octyl decanedioate
CID 91729484
2-(4-chlorophenoxy)ethyl hexanoate
CID 13257641

Frequently Asked Questions

What is the IUPAC name of 10-O-(4-chlorophenyl) 1-O-pentyl decanedioate?
The IUPAC name of 10-O-(4-chlorophenyl) 1-O-pentyl decanedioate (CID 91729238) is 10-O-(4-chlorophenyl) 1-O-pentyl decanedioate.
What is the SMILES notation for 10-O-(4-chlorophenyl) 1-O-pentyl decanedioate?
The canonical SMILES for 10-O-(4-chlorophenyl) 1-O-pentyl decanedioate is CCCCCOC(=O)CCCCCCCCC(=O)Oc1ccc(Cl)cc1.
What is the InChIKey of 10-O-(4-chlorophenyl) 1-O-pentyl decanedioate?
The InChIKey is RQLOTQHSBSAXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31ClO4/c1-2-3-10-17-25-20(23)11-8-6-4-5-7-9-12-21(24)26-19-15-13-18(22)14-16-19/h13-16H,2-12,17H2,1H3.
What are the key properties of 10-O-(4-chlorophenyl) 1-O-pentyl decanedioate?
10-O-(4-chlorophenyl) 1-O-pentyl decanedioate has a molecular weight of 382.93 g/mol, XLogP of 6.10, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-O-(4-chlorophenyl) 1-O-pentyl decanedioate is sourced from PubChem (CID 91729238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).