acetic acid;2-[(8S,9S)-9-prop-2-ynyl-1,4-dioxaspiro[4.4]nonan-8-yl]ethanol

C14H22O5 — CID 71384523

IUPACacetic acid;2-[(8S,9S)-9-prop-2-ynyl-1,4-dioxaspiro[4.4]nonan-8-yl]ethanol
SMILESC#CC[C@H]1[C@H](CCO)CCC12OCCO2.CC(=O)O
InChIInChI=1S/C12H18O3.C2H4O2/c1-2-3-11-10(5-7-13)4-6-12(11)14-8-9-15-12;1-2(3)4/h1,10-11,13H,3-9H2;1H3,(H,3,4)/t10-,11-;/m0./s1
InChIKeyWARCDNLHRJIQCQ-ACMTZBLWSA-N
MW270.32 g/mol
LogP1.25
Rot. Bonds3

About acetic acid;2-[(8S,9S)-9-prop-2-ynyl-1,4-dioxaspiro[4.4]nonan-8-yl]ethanol

acetic acid;2-[(8S,9S)-9-prop-2-ynyl-1,4-dioxaspiro[4.4]nonan-8-yl]ethanol (PubChem CID 71384523) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is acetic acid;2-[(8S,9S)-9-prop-2-ynyl-1,4-dioxaspiro[4.4]nonan-8-yl]ethanol.

Molecular Properties

Compound Nameacetic acid;2-[(8S,9S)-9-prop-2-ynyl-1,4-dioxaspiro[4.4]nonan-8-yl]ethanol
PubChem CID71384523
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Nameacetic acid;2-[(8S,9S)-9-prop-2-ynyl-1,4-dioxaspiro[4.4]nonan-8-yl]ethanol
SMILESC#CC[C@H]1[C@H](CCO)CCC12OCCO2.CC(=O)O
InChIInChI=1S/C12H18O3.C2H4O2/c1-2-3-11-10(5-7-13)4-6-12(11)14-8-9-15-12;1-2(3)4/h1,10-11,13H,3-9H2;1H3,(H,3,4)/t10-,11-;/m0./s1
InChIKeyWARCDNLHRJIQCQ-ACMTZBLWSA-N
XLogP1.25
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 51.25
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 acetic acid;2-[(8S,9S)-9-prop-2-ynyl-1,4-dioxaspiro[4.4]nonan-8-yl]ethanol?
The IUPAC name of acetic acid;2-[(8S,9S)-9-prop-2-ynyl-1,4-dioxaspiro[4.4]nonan-8-yl]ethanol (CID 71384523) is acetic acid;2-[(8S,9S)-9-prop-2-ynyl-1,4-dioxaspiro[4.4]nonan-8-yl]ethanol.
What is the SMILES notation for acetic acid;2-[(8S,9S)-9-prop-2-ynyl-1,4-dioxaspiro[4.4]nonan-8-yl]ethanol?
The canonical SMILES for acetic acid;2-[(8S,9S)-9-prop-2-ynyl-1,4-dioxaspiro[4.4]nonan-8-yl]ethanol is C#CC[C@H]1[C@H](CCO)CCC12OCCO2.CC(=O)O.
What is the InChIKey of acetic acid;2-[(8S,9S)-9-prop-2-ynyl-1,4-dioxaspiro[4.4]nonan-8-yl]ethanol?
The InChIKey is WARCDNLHRJIQCQ-ACMTZBLWSA-N. The full InChI is InChI=1S/C12H18O3.C2H4O2/c1-2-3-11-10(5-7-13)4-6-12(11)14-8-9-15-12;1-2(3)4/h1,10-11,13H,3-9H2;1H3,(H,3,4)/t10-,11-;/m0./s1.
What are the key properties of acetic acid;2-[(8S,9S)-9-prop-2-ynyl-1,4-dioxaspiro[4.4]nonan-8-yl]ethanol?
acetic acid;2-[(8S,9S)-9-prop-2-ynyl-1,4-dioxaspiro[4.4]nonan-8-yl]ethanol has a molecular weight of 270.32 g/mol, XLogP of 1.25, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-[(8S,9S)-9-prop-2-ynyl-1,4-dioxaspiro[4.4]nonan-8-yl]ethanol is sourced from PubChem (CID 71384523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).