[(6S,7R)-7-chloro-6-hydroxy-4-oxododec-11-enyl] 2,2-dimethylpropanoate

C17H29ClO4 — CID 178184690

IUPAC[(6S,7R)-7-chloro-6-hydroxy-4-oxododec-11-enyl] 2,2-dimethylpropanoate
SMILESC=CCCC[C@@H](Cl)[C@@H](O)CC(=O)CCCOC(=O)C(C)(C)C
InChIInChI=1S/C17H29ClO4/c1-5-6-7-10-14(18)15(20)12-13(19)9-8-11-22-16(21)17(2,3)4/h5,14-15,20H,1,6-12H2,2-4H3/t14-,15+/m1/s1
InChIKeySFAGHSJVYBAODX-CABCVRRESA-N
MW332.87 g/mol
LogP3.64
Rot. Bonds11

About [(6S,7R)-7-chloro-6-hydroxy-4-oxododec-11-enyl] 2,2-dimethylpropanoate

[(6S,7R)-7-chloro-6-hydroxy-4-oxododec-11-enyl] 2,2-dimethylpropanoate (PubChem CID 178184690) has the molecular formula C17H29ClO4 and a molecular weight of 332.87 g/mol. Its IUPAC name is [(6S,7R)-7-chloro-6-hydroxy-4-oxododec-11-enyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(6S,7R)-7-chloro-6-hydroxy-4-oxododec-11-enyl] 2,2-dimethylpropanoate
PubChem CID178184690
Molecular FormulaC17H29ClO4
Molecular Weight332.87 g/mol
Exact Mass332.18
IUPAC Name[(6S,7R)-7-chloro-6-hydroxy-4-oxododec-11-enyl] 2,2-dimethylpropanoate
SMILESC=CCCC[C@@H](Cl)[C@@H](O)CC(=O)CCCOC(=O)C(C)(C)C
InChIInChI=1S/C17H29ClO4/c1-5-6-7-10-14(18)15(20)12-13(19)9-8-11-22-16(21)17(2,3)4/h5,14-15,20H,1,6-12H2,2-4H3/t14-,15+/m1/s1
InChIKeySFAGHSJVYBAODX-CABCVRRESA-N
XLogP3.64
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.87
LogP ≤ 53.64
H-Bond Donors ≤ 51
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(6S,7R)-7-chloro-6-hydroxy-4-oxododec-11-enyl] 2,2-dimethylpropanoate?
The IUPAC name of [(6S,7R)-7-chloro-6-hydroxy-4-oxododec-11-enyl] 2,2-dimethylpropanoate (CID 178184690) is [(6S,7R)-7-chloro-6-hydroxy-4-oxododec-11-enyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(6S,7R)-7-chloro-6-hydroxy-4-oxododec-11-enyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(6S,7R)-7-chloro-6-hydroxy-4-oxododec-11-enyl] 2,2-dimethylpropanoate is C=CCCC[C@@H](Cl)[C@@H](O)CC(=O)CCCOC(=O)C(C)(C)C.
What is the InChIKey of [(6S,7R)-7-chloro-6-hydroxy-4-oxododec-11-enyl] 2,2-dimethylpropanoate?
The InChIKey is SFAGHSJVYBAODX-CABCVRRESA-N. The full InChI is InChI=1S/C17H29ClO4/c1-5-6-7-10-14(18)15(20)12-13(19)9-8-11-22-16(21)17(2,3)4/h5,14-15,20H,1,6-12H2,2-4H3/t14-,15+/m1/s1.
What are the key properties of [(6S,7R)-7-chloro-6-hydroxy-4-oxododec-11-enyl] 2,2-dimethylpropanoate?
[(6S,7R)-7-chloro-6-hydroxy-4-oxododec-11-enyl] 2,2-dimethylpropanoate has a molecular weight of 332.87 g/mol, XLogP of 3.64, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S,7R)-7-chloro-6-hydroxy-4-oxododec-11-enyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 178184690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).