(2E,4R,5R)-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decan-4-ol

C14H16O3 — CID 10847168

IUPAC(2E,4R,5R)-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decan-4-ol
SMILESCC#CC#C/C=C1\C[C@@H](O)[C@@]2(CCCCO2)O1
InChIInChI=1S/C14H16O3/c1-2-3-4-5-8-12-11-13(15)14(17-12)9-6-7-10-16-14/h8,13,15H,6-7,9-11H2,1H3/b12-8+/t13-,14-/m1/s1
InChIKeyNOOKWDVEEHAOTC-DXIMFJFMSA-N
MW232.28 g/mol
LogP1.58
Rot. Bonds

About (2E,4R,5R)-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decan-4-ol

(2E,4R,5R)-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decan-4-ol (PubChem CID 10847168) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is (2E,4R,5R)-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decan-4-ol.

Molecular Properties

Compound Name(2E,4R,5R)-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decan-4-ol
PubChem CID10847168
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name(2E,4R,5R)-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decan-4-ol
SMILESCC#CC#C/C=C1\C[C@@H](O)[C@@]2(CCCCO2)O1
InChIInChI=1S/C14H16O3/c1-2-3-4-5-8-12-11-13(15)14(17-12)9-6-7-10-16-14/h8,13,15H,6-7,9-11H2,1H3/b12-8+/t13-,14-/m1/s1
InChIKeyNOOKWDVEEHAOTC-DXIMFJFMSA-N
XLogP1.58
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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,4R,5R)-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decan-4-ol?
The IUPAC name of (2E,4R,5R)-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decan-4-ol (CID 10847168) is (2E,4R,5R)-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decan-4-ol.
What is the SMILES notation for (2E,4R,5R)-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decan-4-ol?
The canonical SMILES for (2E,4R,5R)-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decan-4-ol is CC#CC#C/C=C1\C[C@@H](O)[C@@]2(CCCCO2)O1.
What is the InChIKey of (2E,4R,5R)-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decan-4-ol?
The InChIKey is NOOKWDVEEHAOTC-DXIMFJFMSA-N. The full InChI is InChI=1S/C14H16O3/c1-2-3-4-5-8-12-11-13(15)14(17-12)9-6-7-10-16-14/h8,13,15H,6-7,9-11H2,1H3/b12-8+/t13-,14-/m1/s1.
What are the key properties of (2E,4R,5R)-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decan-4-ol?
(2E,4R,5R)-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decan-4-ol has a molecular weight of 232.28 g/mol, XLogP of 1.58, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4R,5R)-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decan-4-ol is sourced from PubChem (CID 10847168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).