ethyl 1-methoxycyclohexa-2,4-diene-1-carboxylate

C10H14O3 — CID 141358224

IUPACethyl 1-methoxycyclohexa-2,4-diene-1-carboxylate
SMILESCCOC(=O)C1(OC)C=CC=CC1
InChIInChI=1S/C10H14O3/c1-3-13-9(11)10(12-2)7-5-4-6-8-10/h4-7H,3,8H2,1-2H3
InChIKeyONXMDAJTBYAHBP-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.45
Rot. Bonds3

About ethyl 1-methoxycyclohexa-2,4-diene-1-carboxylate

ethyl 1-methoxycyclohexa-2,4-diene-1-carboxylate (PubChem CID 141358224) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is ethyl 1-methoxycyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-methoxycyclohexa-2,4-diene-1-carboxylate
PubChem CID141358224
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Nameethyl 1-methoxycyclohexa-2,4-diene-1-carboxylate
SMILESCCOC(=O)C1(OC)C=CC=CC1
InChIInChI=1S/C10H14O3/c1-3-13-9(11)10(12-2)7-5-4-6-8-10/h4-7H,3,8H2,1-2H3
InChIKeyONXMDAJTBYAHBP-UHFFFAOYSA-N
XLogP1.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-methoxycyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of ethyl 1-methoxycyclohexa-2,4-diene-1-carboxylate (CID 141358224) is ethyl 1-methoxycyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for ethyl 1-methoxycyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for ethyl 1-methoxycyclohexa-2,4-diene-1-carboxylate is CCOC(=O)C1(OC)C=CC=CC1.
What is the InChIKey of ethyl 1-methoxycyclohexa-2,4-diene-1-carboxylate?
The InChIKey is ONXMDAJTBYAHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-3-13-9(11)10(12-2)7-5-4-6-8-10/h4-7H,3,8H2,1-2H3.
What are the key properties of ethyl 1-methoxycyclohexa-2,4-diene-1-carboxylate?
ethyl 1-methoxycyclohexa-2,4-diene-1-carboxylate has a molecular weight of 182.22 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methoxycyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 141358224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).