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

C16H24O4 — CID 54553066

IUPAC2-(4-penta-1,3-dienyl-1,5-dioxaspiro[5.5]undecan-2-yl)acetic acid
SMILESCC=CC=CC1CC(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)
InChIKeyZLGDGZKXUMVRHV-UHFFFAOYSA-N
MW280.36 g/mol
LogP3.43
Rot. Bonds4

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

2-(4-penta-1,3-dienyl-1,5-dioxaspiro[5.5]undecan-2-yl)acetic acid (PubChem CID 54553066) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is 2-(4-penta-1,3-dienyl-1,5-dioxaspiro[5.5]undecan-2-yl)acetic acid.

Molecular Properties

Compound Name2-(4-penta-1,3-dienyl-1,5-dioxaspiro[5.5]undecan-2-yl)acetic acid
PubChem CID54553066
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name2-(4-penta-1,3-dienyl-1,5-dioxaspiro[5.5]undecan-2-yl)acetic acid
SMILESCC=CC=CC1CC(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)
InChIKeyZLGDGZKXUMVRHV-UHFFFAOYSA-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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Related Compounds

2-[(2R,4R)-2-(2-aminoethyl)-1,5-dioxaspiro[5.5]undecan-4-yl]acetic acid
CID 15045142
methyl 2-(9-formyl-6,10-dioxaspiro[4.5]decan-7-yl)acetate
CID 134474645
2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid
CID 14423958
2-(6-formyl-2,2-dimethyl-1,3-dioxan-4-yl)acetic acid
CID 14423957
2-[(4S,6R)-2,2-dimethyl-6-(2-phenylethenyl)-1,3-dioxan-4-yl]acetic acid
CID 54530252
2-[4-[(E)-2-[2-(4-fluorophenyl)-3,4-dimethoxy-6-propan-2-ylphenyl]ethenyl]-1,5-dioxaspiro[5.5]undecan-2-yl]acetic acid
CID 23352464
2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid
CID 14141015
2-[6-(methoxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid
CID 18716202
2-[2,2-dimethyl-6-(methylsulfonylmethyl)-1,3-dioxan-4-yl]acetic acid
CID 20771245
2-[(4R)-6-(acetyloxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid
CID 57485207
2-[(4R,6R)-2,2-dimethyl-6-[2-(methylamino)ethyl]-1,3-dioxan-4-yl]acetic acid
CID 130305937
2-(2-methyl-1,4-dioxaspiro[4.5]decan-3-yl)acetaldehyde
CID 130035928

Frequently Asked Questions

What is the IUPAC name of 2-(4-penta-1,3-dienyl-1,5-dioxaspiro[5.5]undecan-2-yl)acetic acid?
The IUPAC name of 2-(4-penta-1,3-dienyl-1,5-dioxaspiro[5.5]undecan-2-yl)acetic acid (CID 54553066) is 2-(4-penta-1,3-dienyl-1,5-dioxaspiro[5.5]undecan-2-yl)acetic acid.
What is the SMILES notation for 2-(4-penta-1,3-dienyl-1,5-dioxaspiro[5.5]undecan-2-yl)acetic acid?
The canonical SMILES for 2-(4-penta-1,3-dienyl-1,5-dioxaspiro[5.5]undecan-2-yl)acetic acid is CC=CC=CC1CC(CC(=O)O)OC2(CCCCC2)O1.
What is the InChIKey of 2-(4-penta-1,3-dienyl-1,5-dioxaspiro[5.5]undecan-2-yl)acetic acid?
The InChIKey is ZLGDGZKXUMVRHV-UHFFFAOYSA-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).
What are the key properties of 2-(4-penta-1,3-dienyl-1,5-dioxaspiro[5.5]undecan-2-yl)acetic acid?
2-(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-(4-penta-1,3-dienyl-1,5-dioxaspiro[5.5]undecan-2-yl)acetic acid is sourced from PubChem (CID 54553066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).