(1,4-dimethoxycyclohexa-2,4-dien-1-yl) 5-hydroxypentanoate

C13H20O5 — CID 69127872

IUPAC(1,4-dimethoxycyclohexa-2,4-dien-1-yl) 5-hydroxypentanoate
SMILESCOC1=CCC(OC)(OC(=O)CCCCO)C=C1
InChIInChI=1S/C13H20O5/c1-16-11-6-8-13(17-2,9-7-11)18-12(15)5-3-4-10-14/h6-8,14H,3-5,9-10H2,1-2H3
InChIKeyRLSHGYLHAPHLDI-UHFFFAOYSA-N
MW256.30 g/mol
LogP1.53
Rot. Bonds7

About (1,4-dimethoxycyclohexa-2,4-dien-1-yl) 5-hydroxypentanoate

(1,4-dimethoxycyclohexa-2,4-dien-1-yl) 5-hydroxypentanoate (PubChem CID 69127872) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is (1,4-dimethoxycyclohexa-2,4-dien-1-yl) 5-hydroxypentanoate.

Molecular Properties

Compound Name(1,4-dimethoxycyclohexa-2,4-dien-1-yl) 5-hydroxypentanoate
PubChem CID69127872
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Name(1,4-dimethoxycyclohexa-2,4-dien-1-yl) 5-hydroxypentanoate
SMILESCOC1=CCC(OC)(OC(=O)CCCCO)C=C1
InChIInChI=1S/C13H20O5/c1-16-11-6-8-13(17-2,9-7-11)18-12(15)5-3-4-10-14/h6-8,14H,3-5,9-10H2,1-2H3
InChIKeyRLSHGYLHAPHLDI-UHFFFAOYSA-N
XLogP1.53
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,4-dimethoxycyclohexa-2,4-dien-1-yl) 5-hydroxypentanoate?
The IUPAC name of (1,4-dimethoxycyclohexa-2,4-dien-1-yl) 5-hydroxypentanoate (CID 69127872) is (1,4-dimethoxycyclohexa-2,4-dien-1-yl) 5-hydroxypentanoate.
What is the SMILES notation for (1,4-dimethoxycyclohexa-2,4-dien-1-yl) 5-hydroxypentanoate?
The canonical SMILES for (1,4-dimethoxycyclohexa-2,4-dien-1-yl) 5-hydroxypentanoate is COC1=CCC(OC)(OC(=O)CCCCO)C=C1.
What is the InChIKey of (1,4-dimethoxycyclohexa-2,4-dien-1-yl) 5-hydroxypentanoate?
The InChIKey is RLSHGYLHAPHLDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O5/c1-16-11-6-8-13(17-2,9-7-11)18-12(15)5-3-4-10-14/h6-8,14H,3-5,9-10H2,1-2H3.
What are the key properties of (1,4-dimethoxycyclohexa-2,4-dien-1-yl) 5-hydroxypentanoate?
(1,4-dimethoxycyclohexa-2,4-dien-1-yl) 5-hydroxypentanoate has a molecular weight of 256.30 g/mol, XLogP of 1.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,4-dimethoxycyclohexa-2,4-dien-1-yl) 5-hydroxypentanoate is sourced from PubChem (CID 69127872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).