2-O-(2-chloroethyl) 1-O-hexyl benzene-1,2-dicarboxylate

C16H21ClO4 — CID 6424034

IUPAC2-O-(2-chloroethyl) 1-O-hexyl benzene-1,2-dicarboxylate
SMILESCCCCCCOC(=O)c1ccccc1C(=O)OCCCl
InChIInChI=1S/C16H21ClO4/c1-2-3-4-7-11-20-15(18)13-8-5-6-9-14(13)16(19)21-12-10-17/h5-6,8-9H,2-4,7,10-12H2,1H3
InChIKeyNQUGUWCEWIXAEA-UHFFFAOYSA-N
MW312.79 g/mol
LogP3.82
Rot. Bonds9

About 2-O-(2-chloroethyl) 1-O-hexyl benzene-1,2-dicarboxylate

2-O-(2-chloroethyl) 1-O-hexyl benzene-1,2-dicarboxylate (PubChem CID 6424034) has the molecular formula C16H21ClO4 and a molecular weight of 312.79 g/mol. Its IUPAC name is 2-O-(2-chloroethyl) 1-O-hexyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-(2-chloroethyl) 1-O-hexyl benzene-1,2-dicarboxylate
PubChem CID6424034
Molecular FormulaC16H21ClO4
Molecular Weight312.79 g/mol
Exact Mass312.11
IUPAC Name2-O-(2-chloroethyl) 1-O-hexyl benzene-1,2-dicarboxylate
SMILESCCCCCCOC(=O)c1ccccc1C(=O)OCCCl
InChIInChI=1S/C16H21ClO4/c1-2-3-4-7-11-20-15(18)13-8-5-6-9-14(13)16(19)21-12-10-17/h5-6,8-9H,2-4,7,10-12H2,1H3
InChIKeyNQUGUWCEWIXAEA-UHFFFAOYSA-N
XLogP3.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.79
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-O-(2-chloroethyl) 1-O-heptyl benzene-1,2-dicarboxylate
CID 6424032
1-O-butyl 2-O-(2-chloroethyl) benzene-1,2-dicarboxylate
CID 6424033
diicosyl benzene-1,2-dicarboxylate
CID 22491819
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
ditridecyl benzene-1,2-dicarboxylate
CID 8379
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868
dioctyl benzene-1,2-dicarboxylate;dihydrate
CID 174523896
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421
CID 172705473
CID 172705473

Frequently Asked Questions

What is the IUPAC name of 2-O-(2-chloroethyl) 1-O-hexyl benzene-1,2-dicarboxylate?
The IUPAC name of 2-O-(2-chloroethyl) 1-O-hexyl benzene-1,2-dicarboxylate (CID 6424034) is 2-O-(2-chloroethyl) 1-O-hexyl benzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-(2-chloroethyl) 1-O-hexyl benzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-(2-chloroethyl) 1-O-hexyl benzene-1,2-dicarboxylate is CCCCCCOC(=O)c1ccccc1C(=O)OCCCl.
What is the InChIKey of 2-O-(2-chloroethyl) 1-O-hexyl benzene-1,2-dicarboxylate?
The InChIKey is NQUGUWCEWIXAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClO4/c1-2-3-4-7-11-20-15(18)13-8-5-6-9-14(13)16(19)21-12-10-17/h5-6,8-9H,2-4,7,10-12H2,1H3.
What are the key properties of 2-O-(2-chloroethyl) 1-O-hexyl benzene-1,2-dicarboxylate?
2-O-(2-chloroethyl) 1-O-hexyl benzene-1,2-dicarboxylate has a molecular weight of 312.79 g/mol, XLogP of 3.82, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(2-chloroethyl) 1-O-hexyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 6424034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).