(Z,2Z,3R,4S)-2-[(E)-but-2-enylidene]hept-5-ene-1,3,4-triol

C11H18O3 — CID 139583527

IUPAC(Z,2Z,3R,4S)-2-[(E)-but-2-enylidene]hept-5-ene-1,3,4-triol
SMILESC/C=C\[C@H](O)[C@H](O)/C(=C\C=C\C)CO
InChIInChI=1S/C11H18O3/c1-3-5-7-9(8-12)11(14)10(13)6-4-2/h3-7,10-14H,8H2,1-2H3/b5-3+,6-4-,9-7-/t10-,11+/m0/s1
InChIKeyQPHIDXVWDBPNIM-DPCQOWFFSA-N
MW198.26 g/mol
LogP0.78
Rot. Bonds5

About (Z,2Z,3R,4S)-2-[(E)-but-2-enylidene]hept-5-ene-1,3,4-triol

(Z,2Z,3R,4S)-2-[(E)-but-2-enylidene]hept-5-ene-1,3,4-triol (PubChem CID 139583527) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is (Z,2Z,3R,4S)-2-[(E)-but-2-enylidene]hept-5-ene-1,3,4-triol.

Molecular Properties

Compound Name(Z,2Z,3R,4S)-2-[(E)-but-2-enylidene]hept-5-ene-1,3,4-triol
PubChem CID139583527
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name(Z,2Z,3R,4S)-2-[(E)-but-2-enylidene]hept-5-ene-1,3,4-triol
SMILESC/C=C\[C@H](O)[C@H](O)/C(=C\C=C\C)CO
InChIInChI=1S/C11H18O3/c1-3-5-7-9(8-12)11(14)10(13)6-4-2/h3-7,10-14H,8H2,1-2H3/b5-3+,6-4-,9-7-/t10-,11+/m0/s1
InChIKeyQPHIDXVWDBPNIM-DPCQOWFFSA-N
XLogP0.78
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z,2Z,3R,4S)-2-[(E)-but-2-enylidene]hept-5-ene-1,3,4-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z,2Z,3R,4S)-2-[(E)-but-2-enylidene]hept-5-ene-1,3,4-triol?
The IUPAC name of (Z,2Z,3R,4S)-2-[(E)-but-2-enylidene]hept-5-ene-1,3,4-triol (CID 139583527) is (Z,2Z,3R,4S)-2-[(E)-but-2-enylidene]hept-5-ene-1,3,4-triol.
What is the SMILES notation for (Z,2Z,3R,4S)-2-[(E)-but-2-enylidene]hept-5-ene-1,3,4-triol?
The canonical SMILES for (Z,2Z,3R,4S)-2-[(E)-but-2-enylidene]hept-5-ene-1,3,4-triol is C/C=C\[C@H](O)[C@H](O)/C(=C\C=C\C)CO.
What is the InChIKey of (Z,2Z,3R,4S)-2-[(E)-but-2-enylidene]hept-5-ene-1,3,4-triol?
The InChIKey is QPHIDXVWDBPNIM-DPCQOWFFSA-N. The full InChI is InChI=1S/C11H18O3/c1-3-5-7-9(8-12)11(14)10(13)6-4-2/h3-7,10-14H,8H2,1-2H3/b5-3+,6-4-,9-7-/t10-,11+/m0/s1.
What are the key properties of (Z,2Z,3R,4S)-2-[(E)-but-2-enylidene]hept-5-ene-1,3,4-triol?
(Z,2Z,3R,4S)-2-[(E)-but-2-enylidene]hept-5-ene-1,3,4-triol has a molecular weight of 198.26 g/mol, XLogP of 0.78, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2Z,3R,4S)-2-[(E)-but-2-enylidene]hept-5-ene-1,3,4-triol is sourced from PubChem (CID 139583527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).