1-pentoxycyclohexa-2,4-diene-1-carboxylic acid

C12H18O3 — CID 67810527

IUPAC1-pentoxycyclohexa-2,4-diene-1-carboxylic acid
SMILESCCCCCOC1(C(=O)O)C=CC=CC1
InChIInChI=1S/C12H18O3/c1-2-3-7-10-15-12(11(13)14)8-5-4-6-9-12/h4-6,8H,2-3,7,9-10H2,1H3,(H,13,14)
InChIKeySDWTURCIUYEXGI-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.53
Rot. Bonds6

About 1-pentoxycyclohexa-2,4-diene-1-carboxylic acid

1-pentoxycyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 67810527) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 1-pentoxycyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name1-pentoxycyclohexa-2,4-diene-1-carboxylic acid
PubChem CID67810527
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name1-pentoxycyclohexa-2,4-diene-1-carboxylic acid
SMILESCCCCCOC1(C(=O)O)C=CC=CC1
InChIInChI=1S/C12H18O3/c1-2-3-7-10-15-12(11(13)14)8-5-4-6-9-12/h4-6,8H,2-3,7,9-10H2,1H3,(H,13,14)
InChIKeySDWTURCIUYEXGI-UHFFFAOYSA-N
XLogP2.53
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-pentoxycyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 1-pentoxycyclohexa-2,4-diene-1-carboxylic acid (CID 67810527) is 1-pentoxycyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 1-pentoxycyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 1-pentoxycyclohexa-2,4-diene-1-carboxylic acid is CCCCCOC1(C(=O)O)C=CC=CC1.
What is the InChIKey of 1-pentoxycyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is SDWTURCIUYEXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-2-3-7-10-15-12(11(13)14)8-5-4-6-9-12/h4-6,8H,2-3,7,9-10H2,1H3,(H,13,14).
What are the key properties of 1-pentoxycyclohexa-2,4-diene-1-carboxylic acid?
1-pentoxycyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 210.27 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentoxycyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 67810527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).