1-O-(10-chlorodecyl) 4-O-heptan-2-yl butanedioate

C21H39ClO4 — CID 91702203

IUPAC1-O-(10-chlorodecyl) 4-O-heptan-2-yl butanedioate
SMILESCCCCCC(C)OC(=O)CCC(=O)OCCCCCCCCCCCl
InChIInChI=1S/C21H39ClO4/c1-3-4-11-14-19(2)26-21(24)16-15-20(23)25-18-13-10-8-6-5-7-9-12-17-22/h19H,3-18H2,1-2H3
InChIKeyRXPHGENGMQTFTK-UHFFFAOYSA-N
MW390.99 g/mol
LogP6.18
Rot. Bonds18

About 1-O-(10-chlorodecyl) 4-O-heptan-2-yl butanedioate

1-O-(10-chlorodecyl) 4-O-heptan-2-yl butanedioate (PubChem CID 91702203) has the molecular formula C21H39ClO4 and a molecular weight of 390.99 g/mol. Its IUPAC name is 1-O-(10-chlorodecyl) 4-O-heptan-2-yl butanedioate.

Molecular Properties

Compound Name1-O-(10-chlorodecyl) 4-O-heptan-2-yl butanedioate
PubChem CID91702203
Molecular FormulaC21H39ClO4
Molecular Weight390.99 g/mol
Exact Mass390.25
IUPAC Name1-O-(10-chlorodecyl) 4-O-heptan-2-yl butanedioate
SMILESCCCCCC(C)OC(=O)CCC(=O)OCCCCCCCCCCCl
InChIInChI=1S/C21H39ClO4/c1-3-4-11-14-19(2)26-21(24)16-15-20(23)25-18-13-10-8-6-5-7-9-12-17-22/h19H,3-18H2,1-2H3
InChIKeyRXPHGENGMQTFTK-UHFFFAOYSA-N
XLogP6.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.99
LogP ≤ 56.18
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

4-O-decan-2-yl 1-O-tetradecyl butanedioate
CID 91710519
1-O-dodecyl 4-O-hexan-2-yl butanedioate
CID 91702276
6-O-heptan-2-yl 1-O-undecyl hexanedioate
CID 87947854
6-O-octan-2-yl 1-O-tetradecyl hexanedioate
CID 91714170
5-nonanoyloxyhexyl nonanoate
CID 87588182
5-O-octan-2-yl 1-O-octyl pentanedioate
CID 91706142
5-O-heptan-2-yl 1-O-tetradecyl pentanedioate
CID 91707759
4-O-(5-methylhexan-2-yl) 1-O-tridecyl butanedioate
CID 91710549
5-hexanoyloxyhexyl hexanoate
CID 102240365
4-O-(6-methylheptan-2-yl) 1-O-octadecyl butanedioate
CID 91710544
1-O-decyl 5-O-hexan-2-yl pentanedioate
CID 91707867
1-O-butyl 5-O-octan-2-yl pentanedioate
CID 91708573

Frequently Asked Questions

What is the IUPAC name of 1-O-(10-chlorodecyl) 4-O-heptan-2-yl butanedioate?
The IUPAC name of 1-O-(10-chlorodecyl) 4-O-heptan-2-yl butanedioate (CID 91702203) is 1-O-(10-chlorodecyl) 4-O-heptan-2-yl butanedioate.
What is the SMILES notation for 1-O-(10-chlorodecyl) 4-O-heptan-2-yl butanedioate?
The canonical SMILES for 1-O-(10-chlorodecyl) 4-O-heptan-2-yl butanedioate is CCCCCC(C)OC(=O)CCC(=O)OCCCCCCCCCCCl.
What is the InChIKey of 1-O-(10-chlorodecyl) 4-O-heptan-2-yl butanedioate?
The InChIKey is RXPHGENGMQTFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39ClO4/c1-3-4-11-14-19(2)26-21(24)16-15-20(23)25-18-13-10-8-6-5-7-9-12-17-22/h19H,3-18H2,1-2H3.
What are the key properties of 1-O-(10-chlorodecyl) 4-O-heptan-2-yl butanedioate?
1-O-(10-chlorodecyl) 4-O-heptan-2-yl butanedioate has a molecular weight of 390.99 g/mol, XLogP of 6.18, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(10-chlorodecyl) 4-O-heptan-2-yl butanedioate is sourced from PubChem (CID 91702203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).