ethyl (E)-3-(6-formylcyclohepta-1,3,5-trien-1-yl)prop-2-enoate

C13H14O3 — CID 11096072

IUPACethyl (E)-3-(6-formylcyclohepta-1,3,5-trien-1-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/C1=CC=CC=C(C=O)C1
InChIInChI=1S/C13H14O3/c1-2-16-13(15)8-7-11-5-3-4-6-12(9-11)10-14/h3-8,10H,2,9H2,1H3/b8-7+
InChIKeyNHCBFJCALMSICD-BQYQJAHWSA-N
MW218.25 g/mol
LogP2.12
Rot. Bonds4

About ethyl (E)-3-(6-formylcyclohepta-1,3,5-trien-1-yl)prop-2-enoate

ethyl (E)-3-(6-formylcyclohepta-1,3,5-trien-1-yl)prop-2-enoate (PubChem CID 11096072) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is ethyl (E)-3-(6-formylcyclohepta-1,3,5-trien-1-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(6-formylcyclohepta-1,3,5-trien-1-yl)prop-2-enoate
PubChem CID11096072
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Nameethyl (E)-3-(6-formylcyclohepta-1,3,5-trien-1-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/C1=CC=CC=C(C=O)C1
InChIInChI=1S/C13H14O3/c1-2-16-13(15)8-7-11-5-3-4-6-12(9-11)10-14/h3-8,10H,2,9H2,1H3/b8-7+
InChIKeyNHCBFJCALMSICD-BQYQJAHWSA-N
XLogP2.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methyl (9Z)-8'-oxo-6,8'-diapo-6-carotenoate
CID 11046403
Ethyl cyclohexa-1,3-diene-1-carboxylate
CID 11094816
methyl (2E,4E,6E,8E,10E)-4,8-dimethyl-12-oxododeca-2,4,6,8,10-pentaenoate
CID 102353211
(2E,4E)-5,9-dimethyl-deca-2,4,8-trienoic acid ethyl ester
CID 6272530
Acetic acid, 3-methyl-6-oxo-hex-2-enyl ester
CID 5363568
5,9-Dimethyl-deca-2,4,8-trienoic acid ethyl ester
CID 5380951
2-Heptenoic acid, 7-oxo-, ethyl ester, (2E)-
CID 6307612
Methyl (2E,4Z,6E,8E,10E)-4,8-dimethyl-12-oxo-2,4,6,8,10-dodecapentaenoate
CID 15407095
Methyl 7-oxohept-2-enoate
CID 642295
(2E,6E)-3,7-Dimethyl-8-oxoocta-2,6-dien-1-YL acetate
CID 10058953
ethyl (E)-6-oxohex-2-enoate
CID 11040929
methyl (2E,4E)-2-methyl-2,4-nonadienoate
CID 12446327

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(6-formylcyclohepta-1,3,5-trien-1-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(6-formylcyclohepta-1,3,5-trien-1-yl)prop-2-enoate (CID 11096072) is ethyl (E)-3-(6-formylcyclohepta-1,3,5-trien-1-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(6-formylcyclohepta-1,3,5-trien-1-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(6-formylcyclohepta-1,3,5-trien-1-yl)prop-2-enoate is CCOC(=O)/C=C/C1=CC=CC=C(C=O)C1.
What is the InChIKey of ethyl (E)-3-(6-formylcyclohepta-1,3,5-trien-1-yl)prop-2-enoate?
The InChIKey is NHCBFJCALMSICD-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H14O3/c1-2-16-13(15)8-7-11-5-3-4-6-12(9-11)10-14/h3-8,10H,2,9H2,1H3/b8-7+.
What are the key properties of ethyl (E)-3-(6-formylcyclohepta-1,3,5-trien-1-yl)prop-2-enoate?
ethyl (E)-3-(6-formylcyclohepta-1,3,5-trien-1-yl)prop-2-enoate has a molecular weight of 218.25 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(6-formylcyclohepta-1,3,5-trien-1-yl)prop-2-enoate is sourced from PubChem (CID 11096072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).