(Z,2E,3R,4S)-2-[(E)-but-2-enylidene]-3,4-dihydroxyhept-5-enal

C11H16O3 — CID 139583096

IUPAC(Z,2E,3R,4S)-2-[(E)-but-2-enylidene]-3,4-dihydroxyhept-5-enal
SMILESC/C=C\[C@H](O)[C@H](O)/C(C=O)=C\C=C\C
InChIInChI=1S/C11H16O3/c1-3-5-7-9(8-12)11(14)10(13)6-4-2/h3-8,10-11,13-14H,1-2H3/b5-3+,6-4-,9-7-/t10-,11+/m0/s1
InChIKeyVPDVLNNSGPCYGT-DPCQOWFFSA-N
MW196.25 g/mol
LogP0.99
Rot. Bonds5

About (Z,2E,3R,4S)-2-[(E)-but-2-enylidene]-3,4-dihydroxyhept-5-enal

(Z,2E,3R,4S)-2-[(E)-but-2-enylidene]-3,4-dihydroxyhept-5-enal (PubChem CID 139583096) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is (Z,2E,3R,4S)-2-[(E)-but-2-enylidene]-3,4-dihydroxyhept-5-enal.

Molecular Properties

Compound Name(Z,2E,3R,4S)-2-[(E)-but-2-enylidene]-3,4-dihydroxyhept-5-enal
PubChem CID139583096
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name(Z,2E,3R,4S)-2-[(E)-but-2-enylidene]-3,4-dihydroxyhept-5-enal
SMILESC/C=C\[C@H](O)[C@H](O)/C(C=O)=C\C=C\C
InChIInChI=1S/C11H16O3/c1-3-5-7-9(8-12)11(14)10(13)6-4-2/h3-8,10-11,13-14H,1-2H3/b5-3+,6-4-,9-7-/t10-,11+/m0/s1
InChIKeyVPDVLNNSGPCYGT-DPCQOWFFSA-N
XLogP0.99
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z,2E,3R,4S)-2-[(E)-but-2-enylidene]-3,4-dihydroxyhept-5-enal?
The IUPAC name of (Z,2E,3R,4S)-2-[(E)-but-2-enylidene]-3,4-dihydroxyhept-5-enal (CID 139583096) is (Z,2E,3R,4S)-2-[(E)-but-2-enylidene]-3,4-dihydroxyhept-5-enal.
What is the SMILES notation for (Z,2E,3R,4S)-2-[(E)-but-2-enylidene]-3,4-dihydroxyhept-5-enal?
The canonical SMILES for (Z,2E,3R,4S)-2-[(E)-but-2-enylidene]-3,4-dihydroxyhept-5-enal is C/C=C\[C@H](O)[C@H](O)/C(C=O)=C\C=C\C.
What is the InChIKey of (Z,2E,3R,4S)-2-[(E)-but-2-enylidene]-3,4-dihydroxyhept-5-enal?
The InChIKey is VPDVLNNSGPCYGT-DPCQOWFFSA-N. The full InChI is InChI=1S/C11H16O3/c1-3-5-7-9(8-12)11(14)10(13)6-4-2/h3-8,10-11,13-14H,1-2H3/b5-3+,6-4-,9-7-/t10-,11+/m0/s1.
What are the key properties of (Z,2E,3R,4S)-2-[(E)-but-2-enylidene]-3,4-dihydroxyhept-5-enal?
(Z,2E,3R,4S)-2-[(E)-but-2-enylidene]-3,4-dihydroxyhept-5-enal has a molecular weight of 196.25 g/mol, XLogP of 0.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2E,3R,4S)-2-[(E)-but-2-enylidene]-3,4-dihydroxyhept-5-enal is sourced from PubChem (CID 139583096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).