(3S)-3-acetyloxy-3,7-dimethyloct-6-enoic acid

C12H20O4 — CID 146683322

IUPAC(3S)-3-acetyloxy-3,7-dimethyloct-6-enoic acid
SMILESCC(=O)O[C@@](C)(CCC=C(C)C)CC(=O)O
InChIInChI=1S/C12H20O4/c1-9(2)6-5-7-12(4,8-11(14)15)16-10(3)13/h6H,5,7-8H2,1-4H3,(H,14,15)/t12-/m0/s1
InChIKeyXDQAADVUQAXNNI-LBPRGKRZSA-N
MW228.29 g/mol
LogP2.53
Rot. Bonds6

About (3S)-3-acetyloxy-3,7-dimethyloct-6-enoic acid

(3S)-3-acetyloxy-3,7-dimethyloct-6-enoic acid (PubChem CID 146683322) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is (3S)-3-acetyloxy-3,7-dimethyloct-6-enoic acid.

Molecular Properties

Compound Name(3S)-3-acetyloxy-3,7-dimethyloct-6-enoic acid
PubChem CID146683322
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name(3S)-3-acetyloxy-3,7-dimethyloct-6-enoic acid
SMILESCC(=O)O[C@@](C)(CCC=C(C)C)CC(=O)O
InChIInChI=1S/C12H20O4/c1-9(2)6-5-7-12(4,8-11(14)15)16-10(3)13/h6H,5,7-8H2,1-4H3,(H,14,15)/t12-/m0/s1
InChIKeyXDQAADVUQAXNNI-LBPRGKRZSA-N
XLogP2.53
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.53
H-Bond Donors ≤ 51
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 (3S)-3-acetyloxy-3,7-dimethyloct-6-enoic acid?
The IUPAC name of (3S)-3-acetyloxy-3,7-dimethyloct-6-enoic acid (CID 146683322) is (3S)-3-acetyloxy-3,7-dimethyloct-6-enoic acid.
What is the SMILES notation for (3S)-3-acetyloxy-3,7-dimethyloct-6-enoic acid?
The canonical SMILES for (3S)-3-acetyloxy-3,7-dimethyloct-6-enoic acid is CC(=O)O[C@@](C)(CCC=C(C)C)CC(=O)O.
What is the InChIKey of (3S)-3-acetyloxy-3,7-dimethyloct-6-enoic acid?
The InChIKey is XDQAADVUQAXNNI-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H20O4/c1-9(2)6-5-7-12(4,8-11(14)15)16-10(3)13/h6H,5,7-8H2,1-4H3,(H,14,15)/t12-/m0/s1.
What are the key properties of (3S)-3-acetyloxy-3,7-dimethyloct-6-enoic acid?
(3S)-3-acetyloxy-3,7-dimethyloct-6-enoic acid has a molecular weight of 228.29 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-acetyloxy-3,7-dimethyloct-6-enoic acid is sourced from PubChem (CID 146683322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).