methyl 2-cyano-3-(6-ethoxy-6-propylcyclohexa-2,4-dien-1-yl)prop-2-enoate

C16H21NO3 — CID 139612086

IUPACmethyl 2-cyano-3-(6-ethoxy-6-propylcyclohexa-2,4-dien-1-yl)prop-2-enoate
SMILESCCCC1(OCC)C=CC=CC1C=C(C#N)C(=O)OC
InChIInChI=1S/C16H21NO3/c1-4-9-16(20-5-2)10-7-6-8-14(16)11-13(12-17)15(18)19-3/h6-8,10-11,14H,4-5,9H2,1-3H3
InChIKeyNGVSPFMHRSFKGE-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.93
Rot. Bonds6

About methyl 2-cyano-3-(6-ethoxy-6-propylcyclohexa-2,4-dien-1-yl)prop-2-enoate

methyl 2-cyano-3-(6-ethoxy-6-propylcyclohexa-2,4-dien-1-yl)prop-2-enoate (PubChem CID 139612086) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is methyl 2-cyano-3-(6-ethoxy-6-propylcyclohexa-2,4-dien-1-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-cyano-3-(6-ethoxy-6-propylcyclohexa-2,4-dien-1-yl)prop-2-enoate
PubChem CID139612086
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Namemethyl 2-cyano-3-(6-ethoxy-6-propylcyclohexa-2,4-dien-1-yl)prop-2-enoate
SMILESCCCC1(OCC)C=CC=CC1C=C(C#N)C(=O)OC
InChIInChI=1S/C16H21NO3/c1-4-9-16(20-5-2)10-7-6-8-14(16)11-13(12-17)15(18)19-3/h6-8,10-11,14H,4-5,9H2,1-3H3
InChIKeyNGVSPFMHRSFKGE-UHFFFAOYSA-N
XLogP2.93
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-cyano-3-(2,2-dimethylcyclopropyl)prop-2-enoate
CID 91011632
methyl 2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 3512526
methyl 2-cyano-3-(4-ethylphenyl)prop-2-enoate
CID 5047473
methyl (E)-2-cyano-5-methylhex-2-enoate
CID 11194550
methyl (Z)-3-amino-2-cyanoprop-2-enoate
CID 102484280
methyl 2-cyano-3-(2-ethylphenyl)prop-2-enoate
CID 86010028
methyl 3-(4-aminophenyl)-2-cyanoprop-2-enoate
CID 67839057
methyl (E)-2-cyano-3-[4-(ethylcarbamoyl)anilino]prop-2-enoate
CID 17234428
methyl (Z)-3-(4-tert-butylphenyl)-2-cyanoprop-2-enoate
CID 19183366
methyl (E)-2-cyano-3-(furan-2-yl)prop-2-enoate
CID 5467940
methyl (E)-2-cyano-3-[4-(3-methylbutoxy)phenyl]prop-2-enoate
CID 2426900
bis(1,6-dipropylcyclohexa-2,4-dien-1-yl) bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 142748199

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-3-(6-ethoxy-6-propylcyclohexa-2,4-dien-1-yl)prop-2-enoate?
The IUPAC name of methyl 2-cyano-3-(6-ethoxy-6-propylcyclohexa-2,4-dien-1-yl)prop-2-enoate (CID 139612086) is methyl 2-cyano-3-(6-ethoxy-6-propylcyclohexa-2,4-dien-1-yl)prop-2-enoate.
What is the SMILES notation for methyl 2-cyano-3-(6-ethoxy-6-propylcyclohexa-2,4-dien-1-yl)prop-2-enoate?
The canonical SMILES for methyl 2-cyano-3-(6-ethoxy-6-propylcyclohexa-2,4-dien-1-yl)prop-2-enoate is CCCC1(OCC)C=CC=CC1C=C(C#N)C(=O)OC.
What is the InChIKey of methyl 2-cyano-3-(6-ethoxy-6-propylcyclohexa-2,4-dien-1-yl)prop-2-enoate?
The InChIKey is NGVSPFMHRSFKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-4-9-16(20-5-2)10-7-6-8-14(16)11-13(12-17)15(18)19-3/h6-8,10-11,14H,4-5,9H2,1-3H3.
What are the key properties of methyl 2-cyano-3-(6-ethoxy-6-propylcyclohexa-2,4-dien-1-yl)prop-2-enoate?
methyl 2-cyano-3-(6-ethoxy-6-propylcyclohexa-2,4-dien-1-yl)prop-2-enoate has a molecular weight of 275.35 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-3-(6-ethoxy-6-propylcyclohexa-2,4-dien-1-yl)prop-2-enoate is sourced from PubChem (CID 139612086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).