1-O-(2,3-dichlorophenyl) 4-O-hepta-1,6-dien-4-yl butanedioate

C17H18Cl2O4 — CID 91700726

IUPAC1-O-(2,3-dichlorophenyl) 4-O-hepta-1,6-dien-4-yl butanedioate
SMILESC=CCC(CC=C)OC(=O)CCC(=O)Oc1cccc(Cl)c1Cl
InChIInChI=1S/C17H18Cl2O4/c1-3-6-12(7-4-2)22-15(20)10-11-16(21)23-14-9-5-8-13(18)17(14)19/h3-5,8-9,12H,1-2,6-7,10-11H2
InChIKeyLOEHMKZTOUAYQO-UHFFFAOYSA-N
MW357.23 g/mol
LogP4.74
Rot. Bonds9

About 1-O-(2,3-dichlorophenyl) 4-O-hepta-1,6-dien-4-yl butanedioate

1-O-(2,3-dichlorophenyl) 4-O-hepta-1,6-dien-4-yl butanedioate (PubChem CID 91700726) has the molecular formula C17H18Cl2O4 and a molecular weight of 357.23 g/mol. Its IUPAC name is 1-O-(2,3-dichlorophenyl) 4-O-hepta-1,6-dien-4-yl butanedioate.

Molecular Properties

Compound Name1-O-(2,3-dichlorophenyl) 4-O-hepta-1,6-dien-4-yl butanedioate
PubChem CID91700726
Molecular FormulaC17H18Cl2O4
Molecular Weight357.23 g/mol
Exact Mass356.06
IUPAC Name1-O-(2,3-dichlorophenyl) 4-O-hepta-1,6-dien-4-yl butanedioate
SMILESC=CCC(CC=C)OC(=O)CCC(=O)Oc1cccc(Cl)c1Cl
InChIInChI=1S/C17H18Cl2O4/c1-3-6-12(7-4-2)22-15(20)10-11-16(21)23-14-9-5-8-13(18)17(14)19/h3-5,8-9,12H,1-2,6-7,10-11H2
InChIKeyLOEHMKZTOUAYQO-UHFFFAOYSA-N
XLogP4.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.23
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-O-(2,3-dichlorophenyl) 1-O-phenyl butanedioate
CID 91726923
1-O-(2,3-dichlorophenyl) 4-O-hexan-2-yl butanedioate
CID 91702718
(2,3-dichlorophenyl) 2-bromoacetate
CID 91723900
(2-chlorophenyl) pent-4-enoate
CID 66826844
1-O-(2,3-dichlorophenyl) 5-O-(2-methylhexan-3-yl) pentanedioate
CID 91709385
1-O-(2,3-dichlorophenyl) 5-O-(2,3,4-trifluorophenyl) pentanedioate
CID 91738261
5-O-(2,3-dichlorophenyl) 1-O-pentyl pentanedioate
CID 91708768
5-O-(2,3-dichlorophenyl) 1-O-octyl pentanedioate
CID 91706953
5-O-(2,3-dichlorophenyl) 1-O-nonyl pentanedioate
CID 91709298
1-O-(4-chloro-3-methylphenyl) 4-O-pent-4-en-2-yl butanedioate
CID 91695184
(2,3-dichlorophenyl) 2,3-dichlorobenzoate
CID 68641846
(2-chlorophenyl) 3-aminopropanoate
CID 82112337

Frequently Asked Questions

What is the IUPAC name of 1-O-(2,3-dichlorophenyl) 4-O-hepta-1,6-dien-4-yl butanedioate?
The IUPAC name of 1-O-(2,3-dichlorophenyl) 4-O-hepta-1,6-dien-4-yl butanedioate (CID 91700726) is 1-O-(2,3-dichlorophenyl) 4-O-hepta-1,6-dien-4-yl butanedioate.
What is the SMILES notation for 1-O-(2,3-dichlorophenyl) 4-O-hepta-1,6-dien-4-yl butanedioate?
The canonical SMILES for 1-O-(2,3-dichlorophenyl) 4-O-hepta-1,6-dien-4-yl butanedioate is C=CCC(CC=C)OC(=O)CCC(=O)Oc1cccc(Cl)c1Cl.
What is the InChIKey of 1-O-(2,3-dichlorophenyl) 4-O-hepta-1,6-dien-4-yl butanedioate?
The InChIKey is LOEHMKZTOUAYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2O4/c1-3-6-12(7-4-2)22-15(20)10-11-16(21)23-14-9-5-8-13(18)17(14)19/h3-5,8-9,12H,1-2,6-7,10-11H2.
What are the key properties of 1-O-(2,3-dichlorophenyl) 4-O-hepta-1,6-dien-4-yl butanedioate?
1-O-(2,3-dichlorophenyl) 4-O-hepta-1,6-dien-4-yl butanedioate has a molecular weight of 357.23 g/mol, XLogP of 4.74, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2,3-dichlorophenyl) 4-O-hepta-1,6-dien-4-yl butanedioate is sourced from PubChem (CID 91700726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).