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'}

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

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Related Compounds

2-[(8R,9R)-9-pent-2-enyl-1,4-dioxaspiro[4.4]nonan-8-yl]ethanol
CID 90741490
2-(9-pentyl-1,4-dioxaspiro[4.4]nonan-8-yl)ethyl acetate
CID 152765326
(1S,2R,3R)-3-(2-hydroxyethyl)-2-(hydroxymethyl)-1-methylcyclopentan-1-ol
CID 53483796
ethyl 2-(9-hexyl-1,4-dioxaspiro[4.4]nonan-8-yl)acetate
CID 139765484
acetic acid;[8-(hydroxymethyl)-1,4-dioxaspiro[4.4]nonan-7-yl]methanol
CID 71335460
(1'S,5'R,6'R)-spiro[1,3-dioxolane-2,2'-bicyclo[3.1.0]hexane]-6'-carboxylic acid
CID 58708482
(9R)-6-methyl-1,4-dioxaspiro[4.5]decane-9-carboxylic acid
CID 130642210
1-(2-prop-2-ynylcyclopentyl)ethanone
CID 12676535
methyl (E)-5-[(8R,9R)-8-(2-methoxy-2-oxoethyl)-1,4-dioxaspiro[4.4]nonan-9-yl]pent-3-enoate
CID 11120530
(6S,7S,8R)-6-(hydroxymethyl)-7-methoxy-1,4-dioxaspiro[4.5]decan-8-ol
CID 102463401
acetic acid;2-[(4R,6S)-6-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxan-4-yl]ethanol
CID 71351284
2-prop-2-ynylcyclopentane-1-carboxylic acid
CID 81009322

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).