2-[4-acetyloxy-6-chloro-1-(3-hydroxypropoxy)-1-oxooctan-2-yl]-3-methylbutanedioic acid

C18H29ClO9 — CID 23572316

IUPAC2-[4-acetyloxy-6-chloro-1-(3-hydroxypropoxy)-1-oxooctan-2-yl]-3-methylbutanedioic acid
SMILESCCC(Cl)CC(CC(C(=O)OCCCO)C(C(=O)O)C(C)C(=O)O)OC(C)=O
InChIInChI=1S/C18H29ClO9/c1-4-12(19)8-13(28-11(3)21)9-14(18(26)27-7-5-6-20)15(17(24)25)10(2)16(22)23/h10,12-15,20H,4-9H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyCWNKTBQHIMVCOZ-UHFFFAOYSA-N
MW424.87 g/mol
LogP1.68
Rot. Bonds14

About 2-[4-acetyloxy-6-chloro-1-(3-hydroxypropoxy)-1-oxooctan-2-yl]-3-methylbutanedioic acid

2-[4-acetyloxy-6-chloro-1-(3-hydroxypropoxy)-1-oxooctan-2-yl]-3-methylbutanedioic acid (PubChem CID 23572316) has the molecular formula C18H29ClO9 and a molecular weight of 424.87 g/mol. Its IUPAC name is 2-[4-acetyloxy-6-chloro-1-(3-hydroxypropoxy)-1-oxooctan-2-yl]-3-methylbutanedioic acid.

Molecular Properties

Compound Name2-[4-acetyloxy-6-chloro-1-(3-hydroxypropoxy)-1-oxooctan-2-yl]-3-methylbutanedioic acid
PubChem CID23572316
Molecular FormulaC18H29ClO9
Molecular Weight424.87 g/mol
Exact Mass424.15
IUPAC Name2-[4-acetyloxy-6-chloro-1-(3-hydroxypropoxy)-1-oxooctan-2-yl]-3-methylbutanedioic acid
SMILESCCC(Cl)CC(CC(C(=O)OCCCO)C(C(=O)O)C(C)C(=O)O)OC(C)=O
InChIInChI=1S/C18H29ClO9/c1-4-12(19)8-13(28-11(3)21)9-14(18(26)27-7-5-6-20)15(17(24)25)10(2)16(22)23/h10,12-15,20H,4-9H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyCWNKTBQHIMVCOZ-UHFFFAOYSA-N
XLogP1.68
TPSA147.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.87
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[4-acetyloxy-6-chloro-1-(3-hydroxypropoxy)-1-oxooctan-2-yl]-3-methylbutanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1-acetyloxypropyl)-3-methylbutanedioic acid
CID 58640823
2,3-dimethyl-4-oxo-4-pentoxybutanoic acid
CID 23514768
5-chloroheptyl acetate
CID 527863
8-hydroxyoctan-3-yl acetate
CID 101015615
1-O-[2-(diethylamino)ethyl] 5-O-(3-hydroxypropyl) 2-ethyl-3,4-dimethylpentanedioate
CID 90262364
3-(5-acetyloxypentoxy)-2-methyl-3-oxopropanoic acid
CID 88834579
3-hydroxypropyl 2-methylbutanoate;octadecyl 2-methylbutanoate
CID 91132998
3-butoxycarbonyl-2-methylpentanedioic acid
CID 101279056
2-(1-hydroxybutan-2-yl)-3-methylbutanedioic acid
CID 58321162
(6R)-6-chloro-4-methyloctan-1-ol
CID 88596196
butyl (2R,3R)-3-hydroxy-2-methylbutanoate
CID 14360080
2-(2-hydroxyacetyl)oxypropanoic acid;3-hydroxypropyl 2-(2-hydroxyacetyl)oxypropanoate;methane;propane-1,3-diol
CID 159916580

Frequently Asked Questions

What is the IUPAC name of 2-[4-acetyloxy-6-chloro-1-(3-hydroxypropoxy)-1-oxooctan-2-yl]-3-methylbutanedioic acid?
The IUPAC name of 2-[4-acetyloxy-6-chloro-1-(3-hydroxypropoxy)-1-oxooctan-2-yl]-3-methylbutanedioic acid (CID 23572316) is 2-[4-acetyloxy-6-chloro-1-(3-hydroxypropoxy)-1-oxooctan-2-yl]-3-methylbutanedioic acid.
What is the SMILES notation for 2-[4-acetyloxy-6-chloro-1-(3-hydroxypropoxy)-1-oxooctan-2-yl]-3-methylbutanedioic acid?
The canonical SMILES for 2-[4-acetyloxy-6-chloro-1-(3-hydroxypropoxy)-1-oxooctan-2-yl]-3-methylbutanedioic acid is CCC(Cl)CC(CC(C(=O)OCCCO)C(C(=O)O)C(C)C(=O)O)OC(C)=O.
What is the InChIKey of 2-[4-acetyloxy-6-chloro-1-(3-hydroxypropoxy)-1-oxooctan-2-yl]-3-methylbutanedioic acid?
The InChIKey is CWNKTBQHIMVCOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29ClO9/c1-4-12(19)8-13(28-11(3)21)9-14(18(26)27-7-5-6-20)15(17(24)25)10(2)16(22)23/h10,12-15,20H,4-9H2,1-3H3,(H,22,23)(H,24,25).
What are the key properties of 2-[4-acetyloxy-6-chloro-1-(3-hydroxypropoxy)-1-oxooctan-2-yl]-3-methylbutanedioic acid?
2-[4-acetyloxy-6-chloro-1-(3-hydroxypropoxy)-1-oxooctan-2-yl]-3-methylbutanedioic acid has a molecular weight of 424.87 g/mol, XLogP of 1.68, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-acetyloxy-6-chloro-1-(3-hydroxypropoxy)-1-oxooctan-2-yl]-3-methylbutanedioic acid is sourced from PubChem (CID 23572316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).