(E,6S,7S)-6-hydroxy-3,7-dimethyl-8-oxodec-4-enoic acid

C12H20O4 — CID 146682842

IUPAC(E,6S,7S)-6-hydroxy-3,7-dimethyl-8-oxodec-4-enoic acid
SMILESCCC(=O)[C@@H](C)[C@@H](O)/C=C/C(C)CC(=O)O
InChIInChI=1S/C12H20O4/c1-4-10(13)9(3)11(14)6-5-8(2)7-12(15)16/h5-6,8-9,11,14H,4,7H2,1-3H3,(H,15,16)/b6-5+/t8?,9-,11+/m1/s1
InChIKeyBQXZMOWTHZZDNJ-SYEHMEJWSA-N
MW228.29 g/mol
LogP1.63
Rot. Bonds7

About (E,6S,7S)-6-hydroxy-3,7-dimethyl-8-oxodec-4-enoic acid

(E,6S,7S)-6-hydroxy-3,7-dimethyl-8-oxodec-4-enoic acid (PubChem CID 146682842) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is (E,6S,7S)-6-hydroxy-3,7-dimethyl-8-oxodec-4-enoic acid.

Molecular Properties

Compound Name(E,6S,7S)-6-hydroxy-3,7-dimethyl-8-oxodec-4-enoic acid
PubChem CID146682842
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name(E,6S,7S)-6-hydroxy-3,7-dimethyl-8-oxodec-4-enoic acid
SMILESCCC(=O)[C@@H](C)[C@@H](O)/C=C/C(C)CC(=O)O
InChIInChI=1S/C12H20O4/c1-4-10(13)9(3)11(14)6-5-8(2)7-12(15)16/h5-6,8-9,11,14H,4,7H2,1-3H3,(H,15,16)/b6-5+/t8?,9-,11+/m1/s1
InChIKeyBQXZMOWTHZZDNJ-SYEHMEJWSA-N
XLogP1.63
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,6S,7S)-6-hydroxy-3,7-dimethyl-8-oxodec-4-enoic acid?
The IUPAC name of (E,6S,7S)-6-hydroxy-3,7-dimethyl-8-oxodec-4-enoic acid (CID 146682842) is (E,6S,7S)-6-hydroxy-3,7-dimethyl-8-oxodec-4-enoic acid.
What is the SMILES notation for (E,6S,7S)-6-hydroxy-3,7-dimethyl-8-oxodec-4-enoic acid?
The canonical SMILES for (E,6S,7S)-6-hydroxy-3,7-dimethyl-8-oxodec-4-enoic acid is CCC(=O)[C@@H](C)[C@@H](O)/C=C/C(C)CC(=O)O.
What is the InChIKey of (E,6S,7S)-6-hydroxy-3,7-dimethyl-8-oxodec-4-enoic acid?
The InChIKey is BQXZMOWTHZZDNJ-SYEHMEJWSA-N. The full InChI is InChI=1S/C12H20O4/c1-4-10(13)9(3)11(14)6-5-8(2)7-12(15)16/h5-6,8-9,11,14H,4,7H2,1-3H3,(H,15,16)/b6-5+/t8?,9-,11+/m1/s1.
What are the key properties of (E,6S,7S)-6-hydroxy-3,7-dimethyl-8-oxodec-4-enoic acid?
(E,6S,7S)-6-hydroxy-3,7-dimethyl-8-oxodec-4-enoic acid has a molecular weight of 228.29 g/mol, XLogP of 1.63, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,6S,7S)-6-hydroxy-3,7-dimethyl-8-oxodec-4-enoic acid is sourced from PubChem (CID 146682842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).