(1-chloro-4-oxo-4-propoxybutan-2-yl) pentanoate

C12H21ClO4 — CID 139957417

IUPAC(1-chloro-4-oxo-4-propoxybutan-2-yl) pentanoate
SMILESCCCCC(=O)OC(CCl)CC(=O)OCCC
InChIInChI=1S/C12H21ClO4/c1-3-5-6-11(14)17-10(9-13)8-12(15)16-7-4-2/h10H,3-9H2,1-2H3
InChIKeyMWFVGGKZFQNGHD-UHFFFAOYSA-N
MW264.75 g/mol
LogP2.67
Rot. Bonds9

About (1-chloro-4-oxo-4-propoxybutan-2-yl) pentanoate

(1-chloro-4-oxo-4-propoxybutan-2-yl) pentanoate (PubChem CID 139957417) has the molecular formula C12H21ClO4 and a molecular weight of 264.75 g/mol. Its IUPAC name is (1-chloro-4-oxo-4-propoxybutan-2-yl) pentanoate.

Molecular Properties

Compound Name(1-chloro-4-oxo-4-propoxybutan-2-yl) pentanoate
PubChem CID139957417
Molecular FormulaC12H21ClO4
Molecular Weight264.75 g/mol
Exact Mass264.11
IUPAC Name(1-chloro-4-oxo-4-propoxybutan-2-yl) pentanoate
SMILESCCCCC(=O)OC(CCl)CC(=O)OCCC
InChIInChI=1S/C12H21ClO4/c1-3-5-6-11(14)17-10(9-13)8-12(15)16-7-4-2/h10H,3-9H2,1-2H3
InChIKeyMWFVGGKZFQNGHD-UHFFFAOYSA-N
XLogP2.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.75
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1-oxo-1-propoxypentan-3-yl) nonanoate
CID 19889262
butyl 3-acetyloxy-4-chlorobutanoate
CID 139957299
(4-butoxy-1-iodo-4-oxobutan-2-yl) pentanoate
CID 139957401
(1-oxo-1-pentoxypentan-3-yl) hexanoate
CID 19889233
bismuthane;propyl pentanoate
CID 174550006
[(2S)-3-chloro-2-dodecanoyloxypropyl] dodecanoate
CID 169434573
(3-chloro-2-(1,2-13C2)hexadecanoyloxy(213C)propyl) (1,2-13C2)hexadecanoate
CID 71314102
[(2S)-3-chloro-2-tetradecanoyloxypropyl] tetradecanoate
CID 125340973
[(2R)-1-chloro-3-hydroxypropan-2-yl] hexadecanoate
CID 95858731
(1-chloro-3-hydroxypropan-2-yl) dodecanoate
CID 71749760
propyl 4-bromo-3-(2-chloroacetyl)oxybutanoate
CID 139957282
(3-chloro-2-octadecanoyloxypropyl) octadecanoate;N,N-dimethylmethanamine
CID 175000301

Frequently Asked Questions

What is the IUPAC name of (1-chloro-4-oxo-4-propoxybutan-2-yl) pentanoate?
The IUPAC name of (1-chloro-4-oxo-4-propoxybutan-2-yl) pentanoate (CID 139957417) is (1-chloro-4-oxo-4-propoxybutan-2-yl) pentanoate.
What is the SMILES notation for (1-chloro-4-oxo-4-propoxybutan-2-yl) pentanoate?
The canonical SMILES for (1-chloro-4-oxo-4-propoxybutan-2-yl) pentanoate is CCCCC(=O)OC(CCl)CC(=O)OCCC.
What is the InChIKey of (1-chloro-4-oxo-4-propoxybutan-2-yl) pentanoate?
The InChIKey is MWFVGGKZFQNGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClO4/c1-3-5-6-11(14)17-10(9-13)8-12(15)16-7-4-2/h10H,3-9H2,1-2H3.
What are the key properties of (1-chloro-4-oxo-4-propoxybutan-2-yl) pentanoate?
(1-chloro-4-oxo-4-propoxybutan-2-yl) pentanoate has a molecular weight of 264.75 g/mol, XLogP of 2.67, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-chloro-4-oxo-4-propoxybutan-2-yl) pentanoate is sourced from PubChem (CID 139957417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).