(4E)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'-oxolane]

C13H12O3 — CID 101219415

IUPAC(4E)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'-oxolane]
SMILESCC#CC#C/C=C1/OC2(CCCO2)C2OC12
InChIInChI=1S/C13H12O3/c1-2-3-4-5-7-10-11-12(15-11)13(16-10)8-6-9-14-13/h7,11-12H,6,8-9H2,1H3/b10-7+
InChIKeyCNMPUOPTBQERPR-JXMROGBWSA-N
MW216.24 g/mol
LogP1.20
Rot. Bonds

About (4E)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'-oxolane]

(4E)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'-oxolane] (PubChem CID 101219415) has the molecular formula C13H12O3 and a molecular weight of 216.24 g/mol. Its IUPAC name is (4E)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'-oxolane].

Molecular Properties

Compound Name(4E)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'-oxolane]
PubChem CID101219415
Molecular FormulaC13H12O3
Molecular Weight216.24 g/mol
Exact Mass216.08
IUPAC Name(4E)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'-oxolane]
SMILESCC#CC#C/C=C1/OC2(CCCO2)C2OC12
InChIInChI=1S/C13H12O3/c1-2-3-4-5-7-10-11-12(15-11)13(16-10)8-6-9-14-13/h7,11-12H,6,8-9H2,1H3/b10-7+
InChIKeyCNMPUOPTBQERPR-JXMROGBWSA-N
XLogP1.20
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (4E)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'-oxolane] with MolForge

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Related Compounds

(1R,2S,4Z,5S)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'-oxane]
CID 162870770
(1R,2S,3'S,5S)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,6'-oxane]-3'-ol
CID 163080413
(1R,2S,3'S,4E,5S)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,6'-oxane]-3'-ol
CID 163185525
(2e,3s,4r,5r)-3,4-Epoxy-2-(2,4-hexadiynylidene)-1,6-dioxaspiro[4.5] decane
CID 11481620
(1R,2S,5S)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'-oxane]
CID 162870772
(4E)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'-oxane]
CID 13964226
(1R,2R,3'S,5S)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,6'-oxane]-3'-ol
CID 163080414
(1S,2R,4E,5R)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'-oxane]
CID 10680961
(1R,2S,4E,5S)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'-oxane]
CID 10847047
(1R,2S,4E,5S)-4-prop-2-ynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'-oxane]
CID 11252511
(1R,2R,4Z,5S)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'-oxane]
CID 13964227
4-Hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'-oxane]
CID 72978587

Frequently Asked Questions

What is the IUPAC name of (4E)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'-oxolane]?
The IUPAC name of (4E)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'-oxolane] (CID 101219415) is (4E)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'-oxolane].
What is the SMILES notation for (4E)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'-oxolane]?
The canonical SMILES for (4E)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'-oxolane] is CC#CC#C/C=C1/OC2(CCCO2)C2OC12.
What is the InChIKey of (4E)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'-oxolane]?
The InChIKey is CNMPUOPTBQERPR-JXMROGBWSA-N. The full InChI is InChI=1S/C13H12O3/c1-2-3-4-5-7-10-11-12(15-11)13(16-10)8-6-9-14-13/h7,11-12H,6,8-9H2,1H3/b10-7+.
What are the key properties of (4E)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'-oxolane]?
(4E)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'-oxolane] has a molecular weight of 216.24 g/mol, XLogP of 1.20, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'-oxolane] is sourced from PubChem (CID 101219415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).