(2R,3S)-butane-1,2,3-triol;(5E,6E)-5-[(2Z)-penta-2,4-dienylidene]-6-prop-2-enylidenecyclohexa-1,3-diene

C18H24O3 — CID 6398418

IUPAC(2R,3S)-butane-1,2,3-triol;(5E,6E)-5-[(2Z)-penta-2,4-dienylidene]-6-prop-2-enylidenecyclohexa-1,3-diene
SMILESC=C/C=C\C=c1/cccc/c1=C\C=C.C[C@H](O)[C@H](O)CO
InChIInChI=1S/C14H14.C4H10O3/c1-3-5-6-10-14-12-8-7-11-13(14)9-4-2;1-3(6)4(7)2-5/h3-12H,1-2H2;3-7H,2H2,1H3/b6-5-,13-9+,14-10+;/t;3-,4+/m.0/s1
InChIKeyNSFTVEZPFPPHOI-OANHJYGYSA-N
MW288.39 g/mol
LogP0.90
Rot. Bonds5

About (2R,3S)-butane-1,2,3-triol;(5E,6E)-5-[(2Z)-penta-2,4-dienylidene]-6-prop-2-enylidenecyclohexa-1,3-diene

(2R,3S)-butane-1,2,3-triol;(5E,6E)-5-[(2Z)-penta-2,4-dienylidene]-6-prop-2-enylidenecyclohexa-1,3-diene (PubChem CID 6398418) has the molecular formula C18H24O3 and a molecular weight of 288.39 g/mol. Its IUPAC name is (2R,3S)-butane-1,2,3-triol;(5E,6E)-5-[(2Z)-penta-2,4-dienylidene]-6-prop-2-enylidenecyclohexa-1,3-diene.

Molecular Properties

Compound Name(2R,3S)-butane-1,2,3-triol;(5E,6E)-5-[(2Z)-penta-2,4-dienylidene]-6-prop-2-enylidenecyclohexa-1,3-diene
PubChem CID6398418
Molecular FormulaC18H24O3
Molecular Weight288.39 g/mol
Exact Mass288.17
IUPAC Name(2R,3S)-butane-1,2,3-triol;(5E,6E)-5-[(2Z)-penta-2,4-dienylidene]-6-prop-2-enylidenecyclohexa-1,3-diene
SMILESC=C/C=C\C=c1/cccc/c1=C\C=C.C[C@H](O)[C@H](O)CO
InChIInChI=1S/C14H14.C4H10O3/c1-3-5-6-10-14-12-8-7-11-13(14)9-4-2;1-3(6)4(7)2-5/h3-12H,1-2H2;3-7H,2H2,1H3/b6-5-,13-9+,14-10+;/t;3-,4+/m.0/s1
InChIKeyNSFTVEZPFPPHOI-OANHJYGYSA-N
XLogP0.90
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-butane-1,2,3-triol;(5E,6E)-5-[(2Z)-penta-2,4-dienylidene]-6-prop-2-enylidenecyclohexa-1,3-diene?
The IUPAC name of (2R,3S)-butane-1,2,3-triol;(5E,6E)-5-[(2Z)-penta-2,4-dienylidene]-6-prop-2-enylidenecyclohexa-1,3-diene (CID 6398418) is (2R,3S)-butane-1,2,3-triol;(5E,6E)-5-[(2Z)-penta-2,4-dienylidene]-6-prop-2-enylidenecyclohexa-1,3-diene.
What is the SMILES notation for (2R,3S)-butane-1,2,3-triol;(5E,6E)-5-[(2Z)-penta-2,4-dienylidene]-6-prop-2-enylidenecyclohexa-1,3-diene?
The canonical SMILES for (2R,3S)-butane-1,2,3-triol;(5E,6E)-5-[(2Z)-penta-2,4-dienylidene]-6-prop-2-enylidenecyclohexa-1,3-diene is C=C/C=C\C=c1/cccc/c1=C\C=C.C[C@H](O)[C@H](O)CO.
What is the InChIKey of (2R,3S)-butane-1,2,3-triol;(5E,6E)-5-[(2Z)-penta-2,4-dienylidene]-6-prop-2-enylidenecyclohexa-1,3-diene?
The InChIKey is NSFTVEZPFPPHOI-OANHJYGYSA-N. The full InChI is InChI=1S/C14H14.C4H10O3/c1-3-5-6-10-14-12-8-7-11-13(14)9-4-2;1-3(6)4(7)2-5/h3-12H,1-2H2;3-7H,2H2,1H3/b6-5-,13-9+,14-10+;/t;3-,4+/m.0/s1.
What are the key properties of (2R,3S)-butane-1,2,3-triol;(5E,6E)-5-[(2Z)-penta-2,4-dienylidene]-6-prop-2-enylidenecyclohexa-1,3-diene?
(2R,3S)-butane-1,2,3-triol;(5E,6E)-5-[(2Z)-penta-2,4-dienylidene]-6-prop-2-enylidenecyclohexa-1,3-diene has a molecular weight of 288.39 g/mol, XLogP of 0.90, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-butane-1,2,3-triol;(5E,6E)-5-[(2Z)-penta-2,4-dienylidene]-6-prop-2-enylidenecyclohexa-1,3-diene is sourced from PubChem (CID 6398418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).