3-O-butyl 1-O-ethyl propanedioate;1-chloropentane

C14H27ClO4 — CID 174426420

IUPAC3-O-butyl 1-O-ethyl propanedioate;1-chloropentane
SMILESCCCCCCl.CCCCOC(=O)CC(=O)OCC
InChIInChI=1S/C9H16O4.C5H11Cl/c1-3-5-6-13-9(11)7-8(10)12-4-2;1-2-3-4-5-6/h3-7H2,1-2H3;2-5H2,1H3
InChIKeyATJOXSMMLDZQCR-UHFFFAOYSA-N
MW294.82 g/mol
LogP3.70
Rot. Bonds9

About 3-O-butyl 1-O-ethyl propanedioate;1-chloropentane

3-O-butyl 1-O-ethyl propanedioate;1-chloropentane (PubChem CID 174426420) has the molecular formula C14H27ClO4 and a molecular weight of 294.82 g/mol. Its IUPAC name is 3-O-butyl 1-O-ethyl propanedioate;1-chloropentane.

Molecular Properties

Compound Name3-O-butyl 1-O-ethyl propanedioate;1-chloropentane
PubChem CID174426420
Molecular FormulaC14H27ClO4
Molecular Weight294.82 g/mol
Exact Mass294.16
IUPAC Name3-O-butyl 1-O-ethyl propanedioate;1-chloropentane
SMILESCCCCCCl.CCCCOC(=O)CC(=O)OCC
InChIInChI=1S/C9H16O4.C5H11Cl/c1-3-5-6-13-9(11)7-8(10)12-4-2;1-2-3-4-5-6/h3-7H2,1-2H3;2-5H2,1H3
InChIKeyATJOXSMMLDZQCR-UHFFFAOYSA-N
XLogP3.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.82
LogP ≤ 53.70
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'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-chloropentane;3-ethoxy-3-oxopropanoic acid
CID 174303485
butyl 3-oxobutanoate;ethyl 3-oxobutanoate
CID 146405980
pentyl 5-chloropentanoate
CID 522389
4-O-(10-chlorodecyl) 1-O-undecyl butanedioate
CID 91702151
1-O-butyl 4-O-(10-chlorodecyl) butanedioate
CID 91702679
4-O-(8-chlorooctyl) 1-O-hexyl butanedioate
CID 91702113
dioctyl propanedioate;titanium
CID 174779164
5-O-(8-chlorooctyl) 1-O-octyl pentanedioate
CID 91709216
6-O-(8-chlorooctyl) 1-O-pentadecyl hexanedioate
CID 91714118
10-O-(8-chlorooctyl) 1-O-decyl decanedioate
CID 91729595
6-O-(10-chlorodecyl) 1-O-hexyl hexanedioate
CID 91713998
6-O-butyl 1-O-ethyl hexanedioate
CID 22057026

Frequently Asked Questions

What is the IUPAC name of 3-O-butyl 1-O-ethyl propanedioate;1-chloropentane?
The IUPAC name of 3-O-butyl 1-O-ethyl propanedioate;1-chloropentane (CID 174426420) is 3-O-butyl 1-O-ethyl propanedioate;1-chloropentane.
What is the SMILES notation for 3-O-butyl 1-O-ethyl propanedioate;1-chloropentane?
The canonical SMILES for 3-O-butyl 1-O-ethyl propanedioate;1-chloropentane is CCCCCCl.CCCCOC(=O)CC(=O)OCC.
What is the InChIKey of 3-O-butyl 1-O-ethyl propanedioate;1-chloropentane?
The InChIKey is ATJOXSMMLDZQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4.C5H11Cl/c1-3-5-6-13-9(11)7-8(10)12-4-2;1-2-3-4-5-6/h3-7H2,1-2H3;2-5H2,1H3.
What are the key properties of 3-O-butyl 1-O-ethyl propanedioate;1-chloropentane?
3-O-butyl 1-O-ethyl propanedioate;1-chloropentane has a molecular weight of 294.82 g/mol, XLogP of 3.70, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-butyl 1-O-ethyl propanedioate;1-chloropentane is sourced from PubChem (CID 174426420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).