1-chloropentane;7-ethoxy-7-oxoheptanoic acid

C14H27ClO4 — CID 175129053

IUPAC1-chloropentane;7-ethoxy-7-oxoheptanoic acid
SMILESCCCCCCl.CCOC(=O)CCCCCC(=O)O
InChIInChI=1S/C9H16O4.C5H11Cl/c1-2-13-9(12)7-5-3-4-6-8(10)11;1-2-3-4-5-6/h2-7H2,1H3,(H,10,11);2-5H2,1H3
InChIKeyYZQCLNSLFLIBEX-UHFFFAOYSA-N
MW294.82 g/mol
LogP4.00
Rot. Bonds10

About 1-chloropentane;7-ethoxy-7-oxoheptanoic acid

1-chloropentane;7-ethoxy-7-oxoheptanoic acid (PubChem CID 175129053) has the molecular formula C14H27ClO4 and a molecular weight of 294.82 g/mol. Its IUPAC name is 1-chloropentane;7-ethoxy-7-oxoheptanoic acid.

Molecular Properties

Compound Name1-chloropentane;7-ethoxy-7-oxoheptanoic acid
PubChem CID175129053
Molecular FormulaC14H27ClO4
Molecular Weight294.82 g/mol
Exact Mass294.16
IUPAC Name1-chloropentane;7-ethoxy-7-oxoheptanoic acid
SMILESCCCCCCl.CCOC(=O)CCCCCC(=O)O
InChIInChI=1S/C9H16O4.C5H11Cl/c1-2-13-9(12)7-5-3-4-6-8(10)11;1-2-3-4-5-6/h2-7H2,1H3,(H,10,11);2-5H2,1H3
InChIKeyYZQCLNSLFLIBEX-UHFFFAOYSA-N
XLogP4.00
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.82
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

1-chloropentane;8-ethoxy-8-oxooctanoic acid
CID 175130522
ethyl octanoate;octanoic acid
CID 18625122
1-chloropentane;tetracosanoic acid
CID 174847534
23-ethoxy-23-oxotricosanoic acid
CID 67326593
21-ethoxy-21-oxohenicosanoic acid
CID 155487301
1-chloropentane;decanoic acid
CID 174719935
nonadecakis(decanoic acid);ethyl decanoate;octadecyl icosanoate
CID 175591452
dichloromethane;ethyl nonanoate;methanol
CID 87514149
ethyl tetradecanoate
CID 89052756
ethyl undecanoate
CID 12327
CID 87572227
CID 87572227
pentakis(ethyl octanoate);hexane
CID 173194775

Frequently Asked Questions

What is the IUPAC name of 1-chloropentane;7-ethoxy-7-oxoheptanoic acid?
The IUPAC name of 1-chloropentane;7-ethoxy-7-oxoheptanoic acid (CID 175129053) is 1-chloropentane;7-ethoxy-7-oxoheptanoic acid.
What is the SMILES notation for 1-chloropentane;7-ethoxy-7-oxoheptanoic acid?
The canonical SMILES for 1-chloropentane;7-ethoxy-7-oxoheptanoic acid is CCCCCCl.CCOC(=O)CCCCCC(=O)O.
What is the InChIKey of 1-chloropentane;7-ethoxy-7-oxoheptanoic acid?
The InChIKey is YZQCLNSLFLIBEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4.C5H11Cl/c1-2-13-9(12)7-5-3-4-6-8(10)11;1-2-3-4-5-6/h2-7H2,1H3,(H,10,11);2-5H2,1H3.
What are the key properties of 1-chloropentane;7-ethoxy-7-oxoheptanoic acid?
1-chloropentane;7-ethoxy-7-oxoheptanoic acid has a molecular weight of 294.82 g/mol, XLogP of 4.00, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloropentane;7-ethoxy-7-oxoheptanoic acid is sourced from PubChem (CID 175129053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).