methyl 3-(4,4-dimethoxycyclohexa-1,5-dien-1-yl)propanoate

C12H18O4 — CID 175180535

IUPACmethyl 3-(4,4-dimethoxycyclohexa-1,5-dien-1-yl)propanoate
SMILESCOC(=O)CCC1=CCC(OC)(OC)C=C1
InChIInChI=1S/C12H18O4/c1-14-11(13)5-4-10-6-8-12(15-2,16-3)9-7-10/h6-8H,4-5,9H2,1-3H3
InChIKeyJAVCPSGVKCEVJK-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.82
Rot. Bonds5

About methyl 3-(4,4-dimethoxycyclohexa-1,5-dien-1-yl)propanoate

methyl 3-(4,4-dimethoxycyclohexa-1,5-dien-1-yl)propanoate (PubChem CID 175180535) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is methyl 3-(4,4-dimethoxycyclohexa-1,5-dien-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(4,4-dimethoxycyclohexa-1,5-dien-1-yl)propanoate
PubChem CID175180535
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namemethyl 3-(4,4-dimethoxycyclohexa-1,5-dien-1-yl)propanoate
SMILESCOC(=O)CCC1=CCC(OC)(OC)C=C1
InChIInChI=1S/C12H18O4/c1-14-11(13)5-4-10-6-8-12(15-2,16-3)9-7-10/h6-8H,4-5,9H2,1-3H3
InChIKeyJAVCPSGVKCEVJK-UHFFFAOYSA-N
XLogP1.82
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4,4-dimethoxycyclohexa-1,5-dien-1-yl)propanoate?
The IUPAC name of methyl 3-(4,4-dimethoxycyclohexa-1,5-dien-1-yl)propanoate (CID 175180535) is methyl 3-(4,4-dimethoxycyclohexa-1,5-dien-1-yl)propanoate.
What is the SMILES notation for methyl 3-(4,4-dimethoxycyclohexa-1,5-dien-1-yl)propanoate?
The canonical SMILES for methyl 3-(4,4-dimethoxycyclohexa-1,5-dien-1-yl)propanoate is COC(=O)CCC1=CCC(OC)(OC)C=C1.
What is the InChIKey of methyl 3-(4,4-dimethoxycyclohexa-1,5-dien-1-yl)propanoate?
The InChIKey is JAVCPSGVKCEVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-14-11(13)5-4-10-6-8-12(15-2,16-3)9-7-10/h6-8H,4-5,9H2,1-3H3.
What are the key properties of methyl 3-(4,4-dimethoxycyclohexa-1,5-dien-1-yl)propanoate?
methyl 3-(4,4-dimethoxycyclohexa-1,5-dien-1-yl)propanoate has a molecular weight of 226.27 g/mol, XLogP of 1.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4,4-dimethoxycyclohexa-1,5-dien-1-yl)propanoate is sourced from PubChem (CID 175180535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).