3-[7-[ethoxy(methoxy)methyl]-5-methoxycyclohepta-1,6-dien-1-yl]propanoic acid

C15H24O5 — CID 143907057

IUPAC3-[7-[ethoxy(methoxy)methyl]-5-methoxycyclohepta-1,6-dien-1-yl]propanoic acid
SMILESCCOC(OC)C1=CC(OC)CCC=C1CCC(=O)O
InChIInChI=1S/C15H24O5/c1-4-20-15(19-3)13-10-12(18-2)7-5-6-11(13)8-9-14(16)17/h6,10,12,15H,4-5,7-9H2,1-3H3,(H,16,17)
InChIKeyLFKSXQIORPAWJW-UHFFFAOYSA-N
MW284.35 g/mol
LogP2.52
Rot. Bonds8

About 3-[7-[ethoxy(methoxy)methyl]-5-methoxycyclohepta-1,6-dien-1-yl]propanoic acid

3-[7-[ethoxy(methoxy)methyl]-5-methoxycyclohepta-1,6-dien-1-yl]propanoic acid (PubChem CID 143907057) has the molecular formula C15H24O5 and a molecular weight of 284.35 g/mol. Its IUPAC name is 3-[7-[ethoxy(methoxy)methyl]-5-methoxycyclohepta-1,6-dien-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[7-[ethoxy(methoxy)methyl]-5-methoxycyclohepta-1,6-dien-1-yl]propanoic acid
PubChem CID143907057
Molecular FormulaC15H24O5
Molecular Weight284.35 g/mol
Exact Mass284.16
IUPAC Name3-[7-[ethoxy(methoxy)methyl]-5-methoxycyclohepta-1,6-dien-1-yl]propanoic acid
SMILESCCOC(OC)C1=CC(OC)CCC=C1CCC(=O)O
InChIInChI=1S/C15H24O5/c1-4-20-15(19-3)13-10-12(18-2)7-5-6-11(13)8-9-14(16)17/h6,10,12,15H,4-5,7-9H2,1-3H3,(H,16,17)
InChIKeyLFKSXQIORPAWJW-UHFFFAOYSA-N
XLogP2.52
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(1-Hydroxy-2,2-dimethylpropyl) 2,3-di(ethylidene)hexanoate
CID 163215097
(2R,3R,4E)-4-ethyl-3-(methoxymethoxy)-2,6-dimethylhepta-4,6-dienoic acid
CID 11276554
Dimethyl 3-[3-(1-ethoxyethoxy)propyl]pent-2-enedioate
CID 71381277
(E,3Z)-3-[2-(methoxymethoxy)-2-oxoethylidene]dec-4-enedioic acid
CID 71620249

Frequently Asked Questions

What is the IUPAC name of 3-[7-[ethoxy(methoxy)methyl]-5-methoxycyclohepta-1,6-dien-1-yl]propanoic acid?
The IUPAC name of 3-[7-[ethoxy(methoxy)methyl]-5-methoxycyclohepta-1,6-dien-1-yl]propanoic acid (CID 143907057) is 3-[7-[ethoxy(methoxy)methyl]-5-methoxycyclohepta-1,6-dien-1-yl]propanoic acid.
What is the SMILES notation for 3-[7-[ethoxy(methoxy)methyl]-5-methoxycyclohepta-1,6-dien-1-yl]propanoic acid?
The canonical SMILES for 3-[7-[ethoxy(methoxy)methyl]-5-methoxycyclohepta-1,6-dien-1-yl]propanoic acid is CCOC(OC)C1=CC(OC)CCC=C1CCC(=O)O.
What is the InChIKey of 3-[7-[ethoxy(methoxy)methyl]-5-methoxycyclohepta-1,6-dien-1-yl]propanoic acid?
The InChIKey is LFKSXQIORPAWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O5/c1-4-20-15(19-3)13-10-12(18-2)7-5-6-11(13)8-9-14(16)17/h6,10,12,15H,4-5,7-9H2,1-3H3,(H,16,17).
What are the key properties of 3-[7-[ethoxy(methoxy)methyl]-5-methoxycyclohepta-1,6-dien-1-yl]propanoic acid?
3-[7-[ethoxy(methoxy)methyl]-5-methoxycyclohepta-1,6-dien-1-yl]propanoic acid has a molecular weight of 284.35 g/mol, XLogP of 2.52, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[ethoxy(methoxy)methyl]-5-methoxycyclohepta-1,6-dien-1-yl]propanoic acid is sourced from PubChem (CID 143907057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).