10-O-(2-chloro-5-methylphenyl) 1-O-propyl decanedioate

C20H29ClO4 — CID 91736213

IUPAC10-O-(2-chloro-5-methylphenyl) 1-O-propyl decanedioate
SMILESCCCOC(=O)CCCCCCCCC(=O)Oc1cc(C)ccc1Cl
InChIInChI=1S/C20H29ClO4/c1-3-14-24-19(22)10-8-6-4-5-7-9-11-20(23)25-18-15-16(2)12-13-17(18)21/h12-13,15H,3-11,14H2,1-2H3
InChIKeyPYZYNQXOUSLVPR-UHFFFAOYSA-N
MW368.90 g/mol
LogP5.63
Rot. Bonds12

About 10-O-(2-chloro-5-methylphenyl) 1-O-propyl decanedioate

10-O-(2-chloro-5-methylphenyl) 1-O-propyl decanedioate (PubChem CID 91736213) has the molecular formula C20H29ClO4 and a molecular weight of 368.90 g/mol. Its IUPAC name is 10-O-(2-chloro-5-methylphenyl) 1-O-propyl decanedioate.

Molecular Properties

Compound Name10-O-(2-chloro-5-methylphenyl) 1-O-propyl decanedioate
PubChem CID91736213
Molecular FormulaC20H29ClO4
Molecular Weight368.90 g/mol
Exact Mass368.18
IUPAC Name10-O-(2-chloro-5-methylphenyl) 1-O-propyl decanedioate
SMILESCCCOC(=O)CCCCCCCCC(=O)Oc1cc(C)ccc1Cl
InChIInChI=1S/C20H29ClO4/c1-3-14-24-19(22)10-8-6-4-5-7-9-11-20(23)25-18-15-16(2)12-13-17(18)21/h12-13,15H,3-11,14H2,1-2H3
InChIKeyPYZYNQXOUSLVPR-UHFFFAOYSA-N
XLogP5.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.90
LogP ≤ 55.63
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

10-O-(2-chloro-5-methylphenyl) 1-O-hexyl decanedioate
CID 91729364
6-O-(2-chloro-5-methylphenyl) 1-O-octyl hexanedioate
CID 91713504
5-O-(2-chloro-5-methylphenyl) 1-O-tridecyl pentanedioate
CID 91708002
6-O-(2-chloro-5-methylphenyl) 1-O-ethyl hexanedioate
CID 91704853
4-O-(2-chloro-5-methylphenyl) 1-O-tetradecyl butanedioate
CID 91701653
4-O-(2-chloro-5-methylphenyl) 1-O-hexyl butanedioate
CID 91702491
bis(2-chloro-5-methylphenyl) hexanedioate
CID 91704940
(2-chloro-5-methylphenyl) pentanoate
CID 78780315
10-O-(2,4-dichlorophenyl) 1-O-propyl decanedioate
CID 91736263
7-O-(3,4-dichlorophenyl) 1-O-propyl heptanedioate
CID 91712663
10-O-(2,5-dichlorophenyl) 1-O-pentyl decanedioate
CID 91729248
6-O-(4-chloro-3-methylphenyl) 1-O-propyl hexanedioate
CID 91704904

Frequently Asked Questions

What is the IUPAC name of 10-O-(2-chloro-5-methylphenyl) 1-O-propyl decanedioate?
The IUPAC name of 10-O-(2-chloro-5-methylphenyl) 1-O-propyl decanedioate (CID 91736213) is 10-O-(2-chloro-5-methylphenyl) 1-O-propyl decanedioate.
What is the SMILES notation for 10-O-(2-chloro-5-methylphenyl) 1-O-propyl decanedioate?
The canonical SMILES for 10-O-(2-chloro-5-methylphenyl) 1-O-propyl decanedioate is CCCOC(=O)CCCCCCCCC(=O)Oc1cc(C)ccc1Cl.
What is the InChIKey of 10-O-(2-chloro-5-methylphenyl) 1-O-propyl decanedioate?
The InChIKey is PYZYNQXOUSLVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClO4/c1-3-14-24-19(22)10-8-6-4-5-7-9-11-20(23)25-18-15-16(2)12-13-17(18)21/h12-13,15H,3-11,14H2,1-2H3.
What are the key properties of 10-O-(2-chloro-5-methylphenyl) 1-O-propyl decanedioate?
10-O-(2-chloro-5-methylphenyl) 1-O-propyl decanedioate has a molecular weight of 368.90 g/mol, XLogP of 5.63, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-O-(2-chloro-5-methylphenyl) 1-O-propyl decanedioate is sourced from PubChem (CID 91736213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).