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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Related Compounds

methyl 3-[5-(methylamino)cyclohepta-1,4,6-trien-1-yl]propanoate
CID 143103898
methyl 3-(cyclopropen-1-yl)propanoate
CID 159965335
(1,4-dimethoxycyclohexa-2,4-dien-1-yl) 5-hydroxypentanoate
CID 69127872
4,4-dinitrocyclohexa-1,5-dien-1-ol;methyl octadecanoate
CID 175343909
methyl 3-(4,4-dichlorocyclohexa-1,5-dien-1-yl)-3-oxopropanoate
CID 151701976
methyl 3-(4-hydroxycyclopenten-1-yl)propanoate
CID 53243234
methyl 3-[5-(3-methoxy-3-oxopropyl)pyrazin-2-yl]propanoate
CID 606437
methyl 3-[2-(1-aminocyclopropyl)phenyl]propanoate
CID 115031368
methyl 3-[4-[4-[2-[4-[4-(3-methoxy-3-oxopropyl)-N-[4-(3-methoxy-3-oxopropyl)phenyl]anilino]phenyl]ethyl]-N-[4-(3-methoxy-3-oxopropyl)phenyl]anilino]phenyl]propanoate
CID 71277676
methyl 3-(5-hydroxycyclohexen-1-yl)propanoate
CID 68828227
methyl 3-(1,3-oxazol-2-yl)propanoate
CID 148550350
methyl 3-(5-methoxyfuran-2-yl)propanoate
CID 13149551

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).