2-[(2S,6S,8S)-8-prop-2-enyl-1,7-dioxaspiro[5.5]undecan-2-yl]acetic acid

C14H22O4 — CID 11021437

IUPAC2-[(2S,6S,8S)-8-prop-2-enyl-1,7-dioxaspiro[5.5]undecan-2-yl]acetic acid
SMILESC=CC[C@@H]1CCC[C@]2(CCC[C@@H](CC(=O)O)O2)O1
InChIInChI=1S/C14H22O4/c1-2-5-11-6-3-8-14(17-11)9-4-7-12(18-14)10-13(15)16/h2,11-12H,1,3-10H2,(H,15,16)/t11-,12+,14+/m1/s1
InChIKeyPADWEXUUTGUPKE-DYEKYZERSA-N
MW254.33 g/mol
LogP2.87
Rot. Bonds4

About 2-[(2S,6S,8S)-8-prop-2-enyl-1,7-dioxaspiro[5.5]undecan-2-yl]acetic acid

2-[(2S,6S,8S)-8-prop-2-enyl-1,7-dioxaspiro[5.5]undecan-2-yl]acetic acid (PubChem CID 11021437) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is 2-[(2S,6S,8S)-8-prop-2-enyl-1,7-dioxaspiro[5.5]undecan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,6S,8S)-8-prop-2-enyl-1,7-dioxaspiro[5.5]undecan-2-yl]acetic acid
PubChem CID11021437
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name2-[(2S,6S,8S)-8-prop-2-enyl-1,7-dioxaspiro[5.5]undecan-2-yl]acetic acid
SMILESC=CC[C@@H]1CCC[C@]2(CCC[C@@H](CC(=O)O)O2)O1
InChIInChI=1S/C14H22O4/c1-2-5-11-6-3-8-14(17-11)9-4-7-12(18-14)10-13(15)16/h2,11-12H,1,3-10H2,(H,15,16)/t11-,12+,14+/m1/s1
InChIKeyPADWEXUUTGUPKE-DYEKYZERSA-N
XLogP2.87
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,6S,8S)-8-prop-2-enyl-1,7-dioxaspiro[5.5]undecan-2-yl]acetic acid?
The IUPAC name of 2-[(2S,6S,8S)-8-prop-2-enyl-1,7-dioxaspiro[5.5]undecan-2-yl]acetic acid (CID 11021437) is 2-[(2S,6S,8S)-8-prop-2-enyl-1,7-dioxaspiro[5.5]undecan-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S,6S,8S)-8-prop-2-enyl-1,7-dioxaspiro[5.5]undecan-2-yl]acetic acid?
The canonical SMILES for 2-[(2S,6S,8S)-8-prop-2-enyl-1,7-dioxaspiro[5.5]undecan-2-yl]acetic acid is C=CC[C@@H]1CCC[C@]2(CCC[C@@H](CC(=O)O)O2)O1.
What is the InChIKey of 2-[(2S,6S,8S)-8-prop-2-enyl-1,7-dioxaspiro[5.5]undecan-2-yl]acetic acid?
The InChIKey is PADWEXUUTGUPKE-DYEKYZERSA-N. The full InChI is InChI=1S/C14H22O4/c1-2-5-11-6-3-8-14(17-11)9-4-7-12(18-14)10-13(15)16/h2,11-12H,1,3-10H2,(H,15,16)/t11-,12+,14+/m1/s1.
What are the key properties of 2-[(2S,6S,8S)-8-prop-2-enyl-1,7-dioxaspiro[5.5]undecan-2-yl]acetic acid?
2-[(2S,6S,8S)-8-prop-2-enyl-1,7-dioxaspiro[5.5]undecan-2-yl]acetic acid has a molecular weight of 254.33 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,6S,8S)-8-prop-2-enyl-1,7-dioxaspiro[5.5]undecan-2-yl]acetic acid is sourced from PubChem (CID 11021437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).