3-(4-spiro[5.5]undecan-4-yloxycyclohexa-2,4-dien-1-yl)propanoic acid

C20H30O3 — CID 70836470

IUPAC3-(4-spiro[5.5]undecan-4-yloxycyclohexa-2,4-dien-1-yl)propanoic acid
SMILESO=C(O)CCC1C=CC(OC2CCCC3(CCCCC3)C2)=CC1
InChIInChI=1S/C20H30O3/c21-19(22)11-8-16-6-9-17(10-7-16)23-18-5-4-14-20(15-18)12-2-1-3-13-20/h6,9-10,16,18H,1-5,7-8,11-15H2,(H,21,22)
InChIKeyPFDUFKGECWFKFL-UHFFFAOYSA-N
MW318.46 g/mol
LogP5.22
Rot. Bonds5

About 3-(4-spiro[5.5]undecan-4-yloxycyclohexa-2,4-dien-1-yl)propanoic acid

3-(4-spiro[5.5]undecan-4-yloxycyclohexa-2,4-dien-1-yl)propanoic acid (PubChem CID 70836470) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is 3-(4-spiro[5.5]undecan-4-yloxycyclohexa-2,4-dien-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(4-spiro[5.5]undecan-4-yloxycyclohexa-2,4-dien-1-yl)propanoic acid
PubChem CID70836470
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name3-(4-spiro[5.5]undecan-4-yloxycyclohexa-2,4-dien-1-yl)propanoic acid
SMILESO=C(O)CCC1C=CC(OC2CCCC3(CCCCC3)C2)=CC1
InChIInChI=1S/C20H30O3/c21-19(22)11-8-16-6-9-17(10-7-16)23-18-5-4-14-20(15-18)12-2-1-3-13-20/h6,9-10,16,18H,1-5,7-8,11-15H2,(H,21,22)
InChIKeyPFDUFKGECWFKFL-UHFFFAOYSA-N
XLogP5.22
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.46
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-spiro[5.5]undecan-4-yloxycyclohexa-2,4-dien-1-yl)propanoic acid?
The IUPAC name of 3-(4-spiro[5.5]undecan-4-yloxycyclohexa-2,4-dien-1-yl)propanoic acid (CID 70836470) is 3-(4-spiro[5.5]undecan-4-yloxycyclohexa-2,4-dien-1-yl)propanoic acid.
What is the SMILES notation for 3-(4-spiro[5.5]undecan-4-yloxycyclohexa-2,4-dien-1-yl)propanoic acid?
The canonical SMILES for 3-(4-spiro[5.5]undecan-4-yloxycyclohexa-2,4-dien-1-yl)propanoic acid is O=C(O)CCC1C=CC(OC2CCCC3(CCCCC3)C2)=CC1.
What is the InChIKey of 3-(4-spiro[5.5]undecan-4-yloxycyclohexa-2,4-dien-1-yl)propanoic acid?
The InChIKey is PFDUFKGECWFKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O3/c21-19(22)11-8-16-6-9-17(10-7-16)23-18-5-4-14-20(15-18)12-2-1-3-13-20/h6,9-10,16,18H,1-5,7-8,11-15H2,(H,21,22).
What are the key properties of 3-(4-spiro[5.5]undecan-4-yloxycyclohexa-2,4-dien-1-yl)propanoic acid?
3-(4-spiro[5.5]undecan-4-yloxycyclohexa-2,4-dien-1-yl)propanoic acid has a molecular weight of 318.46 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-spiro[5.5]undecan-4-yloxycyclohexa-2,4-dien-1-yl)propanoic acid is sourced from PubChem (CID 70836470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).