7-(3-chloropentanoyloxy)heptyl 3-chloropentanoate

C17H30Cl2O4 — CID 146451348

IUPAC7-(3-chloropentanoyloxy)heptyl 3-chloropentanoate
SMILESCCC(Cl)CC(=O)OCCCCCCCOC(=O)CC(Cl)CC
InChIInChI=1S/C17H30Cl2O4/c1-3-14(18)12-16(20)22-10-8-6-5-7-9-11-23-17(21)13-15(19)4-2/h14-15H,3-13H2,1-2H3
InChIKeyDKKLZPRDSGYFMM-UHFFFAOYSA-N
MW369.33 g/mol
LogP4.84
Rot. Bonds14

About 7-(3-chloropentanoyloxy)heptyl 3-chloropentanoate

7-(3-chloropentanoyloxy)heptyl 3-chloropentanoate (PubChem CID 146451348) has the molecular formula C17H30Cl2O4 and a molecular weight of 369.33 g/mol. Its IUPAC name is 7-(3-chloropentanoyloxy)heptyl 3-chloropentanoate.

Molecular Properties

Compound Name7-(3-chloropentanoyloxy)heptyl 3-chloropentanoate
PubChem CID146451348
Molecular FormulaC17H30Cl2O4
Molecular Weight369.33 g/mol
Exact Mass368.15
IUPAC Name7-(3-chloropentanoyloxy)heptyl 3-chloropentanoate
SMILESCCC(Cl)CC(=O)OCCCCCCCOC(=O)CC(Cl)CC
InChIInChI=1S/C17H30Cl2O4/c1-3-14(18)12-16(20)22-10-8-6-5-7-9-11-23-17(21)13-15(19)4-2/h14-15H,3-13H2,1-2H3
InChIKeyDKKLZPRDSGYFMM-UHFFFAOYSA-N
XLogP4.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.33
LogP ≤ 54.84
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

14-propanoyloxytetradecyl propanoate
CID 100931915
5-chloroheptyl acetate
CID 527863
nonyl 3-methylbutanoate
CID 5463914
dihexyl 2-ethylbutanedioate
CID 138539583
dodecyl 3-sulfanylpentanoate
CID 57122382
3-O-heptyl 2-O-hexyl 4-O-octyl 1-O-pentyl butane-1,2,3,4-tetracarboxylate
CID 21014875
dodecyl 3-hydroxybutanoate
CID 18955122
tridecyl 3,3-bis(sulfanyl)propanoate
CID 123399536
4-O-(2,2-dichloroethyl) 1-O-pentadecyl butanedioate
CID 91702908
4-O-decyl 1-O-octyl (2R)-2-methylbutanedioate
CID 170657215
1-O-ethyl 4-O-octyl 2-hydroxybutanedioate
CID 87357660
nonyl 4-hydroxy-3-methylpentanoate
CID 19013949

Frequently Asked Questions

What is the IUPAC name of 7-(3-chloropentanoyloxy)heptyl 3-chloropentanoate?
The IUPAC name of 7-(3-chloropentanoyloxy)heptyl 3-chloropentanoate (CID 146451348) is 7-(3-chloropentanoyloxy)heptyl 3-chloropentanoate.
What is the SMILES notation for 7-(3-chloropentanoyloxy)heptyl 3-chloropentanoate?
The canonical SMILES for 7-(3-chloropentanoyloxy)heptyl 3-chloropentanoate is CCC(Cl)CC(=O)OCCCCCCCOC(=O)CC(Cl)CC.
What is the InChIKey of 7-(3-chloropentanoyloxy)heptyl 3-chloropentanoate?
The InChIKey is DKKLZPRDSGYFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30Cl2O4/c1-3-14(18)12-16(20)22-10-8-6-5-7-9-11-23-17(21)13-15(19)4-2/h14-15H,3-13H2,1-2H3.
What are the key properties of 7-(3-chloropentanoyloxy)heptyl 3-chloropentanoate?
7-(3-chloropentanoyloxy)heptyl 3-chloropentanoate has a molecular weight of 369.33 g/mol, XLogP of 4.84, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chloropentanoyloxy)heptyl 3-chloropentanoate is sourced from PubChem (CID 146451348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).