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'}

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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).