(E,2S)-2-pentan-3-yloxyhept-3-ene-1,7-diol

C12H24O3 — CID 42612527

IUPAC(E,2S)-2-pentan-3-yloxyhept-3-ene-1,7-diol
SMILESCCC(CC)O[C@@H](/C=C/CCCO)CO
InChIInChI=1S/C12H24O3/c1-3-11(4-2)15-12(10-14)8-6-5-7-9-13/h6,8,11-14H,3-5,7,9-10H2,1-2H3/b8-6+/t12-/m0/s1
InChIKeyLPIJCRLQCPOFDV-WMADIVHISA-N
MW216.32 g/mol
LogP1.88
Rot. Bonds9

About (E,2S)-2-pentan-3-yloxyhept-3-ene-1,7-diol

(E,2S)-2-pentan-3-yloxyhept-3-ene-1,7-diol (PubChem CID 42612527) has the molecular formula C12H24O3 and a molecular weight of 216.32 g/mol. Its IUPAC name is (E,2S)-2-pentan-3-yloxyhept-3-ene-1,7-diol.

Molecular Properties

Compound Name(E,2S)-2-pentan-3-yloxyhept-3-ene-1,7-diol
PubChem CID42612527
Molecular FormulaC12H24O3
Molecular Weight216.32 g/mol
Exact Mass216.17
IUPAC Name(E,2S)-2-pentan-3-yloxyhept-3-ene-1,7-diol
SMILESCCC(CC)O[C@@H](/C=C/CCCO)CO
InChIInChI=1S/C12H24O3/c1-3-11(4-2)15-12(10-14)8-6-5-7-9-13/h6,8,11-14H,3-5,7,9-10H2,1-2H3/b8-6+/t12-/m0/s1
InChIKeyLPIJCRLQCPOFDV-WMADIVHISA-N
XLogP1.88
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,2S)-2-pentan-3-yloxyhept-3-ene-1,7-diol?
The IUPAC name of (E,2S)-2-pentan-3-yloxyhept-3-ene-1,7-diol (CID 42612527) is (E,2S)-2-pentan-3-yloxyhept-3-ene-1,7-diol.
What is the SMILES notation for (E,2S)-2-pentan-3-yloxyhept-3-ene-1,7-diol?
The canonical SMILES for (E,2S)-2-pentan-3-yloxyhept-3-ene-1,7-diol is CCC(CC)O[C@@H](/C=C/CCCO)CO.
What is the InChIKey of (E,2S)-2-pentan-3-yloxyhept-3-ene-1,7-diol?
The InChIKey is LPIJCRLQCPOFDV-WMADIVHISA-N. The full InChI is InChI=1S/C12H24O3/c1-3-11(4-2)15-12(10-14)8-6-5-7-9-13/h6,8,11-14H,3-5,7,9-10H2,1-2H3/b8-6+/t12-/m0/s1.
What are the key properties of (E,2S)-2-pentan-3-yloxyhept-3-ene-1,7-diol?
(E,2S)-2-pentan-3-yloxyhept-3-ene-1,7-diol has a molecular weight of 216.32 g/mol, XLogP of 1.88, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-2-pentan-3-yloxyhept-3-ene-1,7-diol is sourced from PubChem (CID 42612527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).