2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decane-3,4-diol

C14H16O4 — CID 54501731

IUPAC2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decane-3,4-diol
SMILESCC#CC#CC=C1OC2(CCCCO2)C(O)C1O
InChIInChI=1S/C14H16O4/c1-2-3-4-5-8-11-12(15)13(16)14(18-11)9-6-7-10-17-14/h8,12-13,15-16H,6-7,9-10H2,1H3
InChIKeyYCXFYWBMQJMDBX-UHFFFAOYSA-N
MW248.28 g/mol
LogP0.55
Rot. Bonds

About 2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decane-3,4-diol

2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decane-3,4-diol (PubChem CID 54501731) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is 2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decane-3,4-diol.

Molecular Properties

Compound Name2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decane-3,4-diol
PubChem CID54501731
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decane-3,4-diol
SMILESCC#CC#CC=C1OC2(CCCCO2)C(O)C1O
InChIInChI=1S/C14H16O4/c1-2-3-4-5-8-11-12(15)13(16)14(18-11)9-6-7-10-17-14/h8,12-13,15-16H,6-7,9-10H2,1H3
InChIKeyYCXFYWBMQJMDBX-UHFFFAOYSA-N
XLogP0.55
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decane-3,4-diol?
The IUPAC name of 2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decane-3,4-diol (CID 54501731) is 2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decane-3,4-diol.
What is the SMILES notation for 2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decane-3,4-diol?
The canonical SMILES for 2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decane-3,4-diol is CC#CC#CC=C1OC2(CCCCO2)C(O)C1O.
What is the InChIKey of 2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decane-3,4-diol?
The InChIKey is YCXFYWBMQJMDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4/c1-2-3-4-5-8-11-12(15)13(16)14(18-11)9-6-7-10-17-14/h8,12-13,15-16H,6-7,9-10H2,1H3.
What are the key properties of 2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decane-3,4-diol?
2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decane-3,4-diol has a molecular weight of 248.28 g/mol, XLogP of 0.55, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decane-3,4-diol is sourced from PubChem (CID 54501731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).