(2Z,5S)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-ene

C13H12O2 — CID 76960596

IUPAC(2Z,5S)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-ene
SMILESCC#CC#C/C=C1/C=C[C@]2(CCCO2)O1
InChIInChI=1S/C13H12O2/c1-2-3-4-5-7-12-8-10-13(15-12)9-6-11-14-13/h7-8,10H,6,9,11H2,1H3/b12-7-/t13-/m0/s1
InChIKeyWTRXKCNFPMTAJV-OTAKNEKHSA-N
MW200.24 g/mol
LogP1.99
Rot. Bonds

About (2Z,5S)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-ene

(2Z,5S)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-ene (PubChem CID 76960596) has the molecular formula C13H12O2 and a molecular weight of 200.24 g/mol. Its IUPAC name is (2Z,5S)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-ene.

Molecular Properties

Compound Name(2Z,5S)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-ene
PubChem CID76960596
Molecular FormulaC13H12O2
Molecular Weight200.24 g/mol
Exact Mass200.08
IUPAC Name(2Z,5S)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-ene
SMILESCC#CC#C/C=C1/C=C[C@]2(CCCO2)O1
InChIInChI=1S/C13H12O2/c1-2-3-4-5-7-12-8-10-13(15-12)9-6-11-14-13/h7-8,10H,6,9,11H2,1H3/b12-7-/t13-/m0/s1
InChIKeyWTRXKCNFPMTAJV-OTAKNEKHSA-N
XLogP1.99
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Tonghaosu
CID 5352496
2-(2,4-Hexadiynylidene)-1,6-dioxaspiro[4.4]non-3-ene
CID 103031
Tonghaosu, (Z)-
CID 5352494
(2E,5R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-diene
CID 44575221
(2Z,5R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-diene
CID 44575223
Flosculin C
CID 11593812
Flosculin B
CID 11615555
(2E,5R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-ene
CID 44575220
Bohlmann K4084
CID 5375536
(2Z,5R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-ene
CID 76960595
(2E,5S)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-ene
CID 76961451
[(2E,5R,8R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-en-8-yl] acetate
CID 162940568

Frequently Asked Questions

What is the IUPAC name of (2Z,5S)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-ene?
The IUPAC name of (2Z,5S)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-ene (CID 76960596) is (2Z,5S)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-ene.
What is the SMILES notation for (2Z,5S)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-ene?
The canonical SMILES for (2Z,5S)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-ene is CC#CC#C/C=C1/C=C[C@]2(CCCO2)O1.
What is the InChIKey of (2Z,5S)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-ene?
The InChIKey is WTRXKCNFPMTAJV-OTAKNEKHSA-N. The full InChI is InChI=1S/C13H12O2/c1-2-3-4-5-7-12-8-10-13(15-12)9-6-11-14-13/h7-8,10H,6,9,11H2,1H3/b12-7-/t13-/m0/s1.
What are the key properties of (2Z,5S)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-ene?
(2Z,5S)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-ene has a molecular weight of 200.24 g/mol, XLogP of 1.99, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5S)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-ene is sourced from PubChem (CID 76960596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).