2-[(2S,4R)-4-penta-1,3-dienyl-1,5-dioxaspiro[5.5]undecan-2-yl]acetic acid

C16H24O4 — CID 54553065

IUPAC2-[(2S,4R)-4-penta-1,3-dienyl-1,5-dioxaspiro[5.5]undecan-2-yl]acetic acid
SMILESCC=CC=C[C@H]1C[C@@H](CC(=O)O)OC2(CCCCC2)O1
InChIInChI=1S/C16H24O4/c1-2-3-5-8-13-11-14(12-15(17)18)20-16(19-13)9-6-4-7-10-16/h2-3,5,8,13-14H,4,6-7,9-12H2,1H3,(H,17,18)/t13-,14-/m0/s1
InChIKeyZLGDGZKXUMVRHV-KBPBESRZSA-N
MW280.36 g/mol
LogP3.43
Rot. Bonds4

About 2-[(2S,4R)-4-penta-1,3-dienyl-1,5-dioxaspiro[5.5]undecan-2-yl]acetic acid

2-[(2S,4R)-4-penta-1,3-dienyl-1,5-dioxaspiro[5.5]undecan-2-yl]acetic acid (PubChem CID 54553065) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is 2-[(2S,4R)-4-penta-1,3-dienyl-1,5-dioxaspiro[5.5]undecan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,4R)-4-penta-1,3-dienyl-1,5-dioxaspiro[5.5]undecan-2-yl]acetic acid
PubChem CID54553065
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name2-[(2S,4R)-4-penta-1,3-dienyl-1,5-dioxaspiro[5.5]undecan-2-yl]acetic acid
SMILESCC=CC=C[C@H]1C[C@@H](CC(=O)O)OC2(CCCCC2)O1
InChIInChI=1S/C16H24O4/c1-2-3-5-8-13-11-14(12-15(17)18)20-16(19-13)9-6-4-7-10-16/h2-3,5,8,13-14H,4,6-7,9-12H2,1H3,(H,17,18)/t13-,14-/m0/s1
InChIKeyZLGDGZKXUMVRHV-KBPBESRZSA-N
XLogP3.43
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4R)-4-penta-1,3-dienyl-1,5-dioxaspiro[5.5]undecan-2-yl]acetic acid?
The IUPAC name of 2-[(2S,4R)-4-penta-1,3-dienyl-1,5-dioxaspiro[5.5]undecan-2-yl]acetic acid (CID 54553065) is 2-[(2S,4R)-4-penta-1,3-dienyl-1,5-dioxaspiro[5.5]undecan-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S,4R)-4-penta-1,3-dienyl-1,5-dioxaspiro[5.5]undecan-2-yl]acetic acid?
The canonical SMILES for 2-[(2S,4R)-4-penta-1,3-dienyl-1,5-dioxaspiro[5.5]undecan-2-yl]acetic acid is CC=CC=C[C@H]1C[C@@H](CC(=O)O)OC2(CCCCC2)O1.
What is the InChIKey of 2-[(2S,4R)-4-penta-1,3-dienyl-1,5-dioxaspiro[5.5]undecan-2-yl]acetic acid?
The InChIKey is ZLGDGZKXUMVRHV-KBPBESRZSA-N. The full InChI is InChI=1S/C16H24O4/c1-2-3-5-8-13-11-14(12-15(17)18)20-16(19-13)9-6-4-7-10-16/h2-3,5,8,13-14H,4,6-7,9-12H2,1H3,(H,17,18)/t13-,14-/m0/s1.
What are the key properties of 2-[(2S,4R)-4-penta-1,3-dienyl-1,5-dioxaspiro[5.5]undecan-2-yl]acetic acid?
2-[(2S,4R)-4-penta-1,3-dienyl-1,5-dioxaspiro[5.5]undecan-2-yl]acetic acid has a molecular weight of 280.36 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4R)-4-penta-1,3-dienyl-1,5-dioxaspiro[5.5]undecan-2-yl]acetic acid is sourced from PubChem (CID 54553065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).