(2E)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-diene

C13H10O2 — CID 5375536

IUPAC(2E)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-diene
SMILESCC#CC#C/C=C1\C=CC2(CC=CO2)O1
InChIInChI=1S/C13H10O2/c1-2-3-4-5-7-12-8-10-13(15-12)9-6-11-14-13/h6-8,10-11H,9H2,1H3/b12-7+
InChIKeyIBELVOGDVQQPMZ-KPKJPENVSA-N
MW198.22 g/mol
LogP2.11
Rot. Bonds

About (2E)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-diene

(2E)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-diene (PubChem CID 5375536) has the molecular formula C13H10O2 and a molecular weight of 198.22 g/mol. Its IUPAC name is (2E)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-diene.

Molecular Properties

Compound Name(2E)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-diene
PubChem CID5375536
Molecular FormulaC13H10O2
Molecular Weight198.22 g/mol
Exact Mass198.07
IUPAC Name(2E)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-diene
SMILESCC#CC#C/C=C1\C=CC2(CC=CO2)O1
InChIInChI=1S/C13H10O2/c1-2-3-4-5-7-12-8-10-13(15-12)9-6-11-14-13/h6-8,10-11H,9H2,1H3/b12-7+
InChIKeyIBELVOGDVQQPMZ-KPKJPENVSA-N
XLogP2.11
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-diene?
The IUPAC name of (2E)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-diene (CID 5375536) is (2E)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-diene.
What is the SMILES notation for (2E)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-diene?
The canonical SMILES for (2E)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-diene is CC#CC#C/C=C1\C=CC2(CC=CO2)O1.
What is the InChIKey of (2E)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-diene?
The InChIKey is IBELVOGDVQQPMZ-KPKJPENVSA-N. The full InChI is InChI=1S/C13H10O2/c1-2-3-4-5-7-12-8-10-13(15-12)9-6-11-14-13/h6-8,10-11H,9H2,1H3/b12-7+.
What are the key properties of (2E)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-diene?
(2E)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-diene has a molecular weight of 198.22 g/mol, XLogP of 2.11, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-diene is sourced from PubChem (CID 5375536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).