ethyl (Z)-2-cyclohepta-2,4,6-trien-1-ylhept-2-enoate

C16H22O2 — CID 14735762

IUPACethyl (Z)-2-cyclohepta-2,4,6-trien-1-ylhept-2-enoate
SMILESCCCC/C=C(\C(=O)OCC)C1C=CC=CC=C1
InChIInChI=1S/C16H22O2/c1-3-5-8-13-15(16(17)18-4-2)14-11-9-6-7-10-12-14/h6-7,9-14H,3-5,8H2,1-2H3/b15-13-
InChIKeyQNNKVQYSROJTOA-SQFISAMPSA-N
MW246.35 g/mol
LogP3.96
Rot. Bonds6

About ethyl (Z)-2-cyclohepta-2,4,6-trien-1-ylhept-2-enoate

ethyl (Z)-2-cyclohepta-2,4,6-trien-1-ylhept-2-enoate (PubChem CID 14735762) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is ethyl (Z)-2-cyclohepta-2,4,6-trien-1-ylhept-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-cyclohepta-2,4,6-trien-1-ylhept-2-enoate
PubChem CID14735762
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Nameethyl (Z)-2-cyclohepta-2,4,6-trien-1-ylhept-2-enoate
SMILESCCCC/C=C(\C(=O)OCC)C1C=CC=CC=C1
InChIInChI=1S/C16H22O2/c1-3-5-8-13-15(16(17)18-4-2)14-11-9-6-7-10-12-14/h6-7,9-14H,3-5,8H2,1-2H3/b15-13-
InChIKeyQNNKVQYSROJTOA-SQFISAMPSA-N
XLogP3.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Neryl isovalerate
CID 6429039
Geranyl 2-methylbutyrate
CID 6437648
Geranyl isovalerate
CID 5362830
Hept-2-enyl isovalerate
CID 3023610
Geranyl 2-ethylbutyrate
CID 5362579
HEPT-2-enyl isovalerate, (2E)-
CID 6366434
2,6-Octadienoic acid, 3,7-dimethyl-, 3-methylbutyl ester, (2E)-
CID 6435040
Neryl 2-methylbutanoate
CID 6429034
Butanoic acid, 3-methyl-, (2E)-3,7-dimethyl-2,6-octadienyl ester
CID 19802
(E,E)-3,7,11-Trimethyl-2,6,10-dodecatrienyl 3-methylbutanoate
CID 56935988
Ethyl cyclohexa-1,3-diene-1-carboxylate
CID 11094816
6-Geranylgeranyl 8'-methyl 6,8'-diapocarotene-6,8'-dioate
CID 15491080

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-cyclohepta-2,4,6-trien-1-ylhept-2-enoate?
The IUPAC name of ethyl (Z)-2-cyclohepta-2,4,6-trien-1-ylhept-2-enoate (CID 14735762) is ethyl (Z)-2-cyclohepta-2,4,6-trien-1-ylhept-2-enoate.
What is the SMILES notation for ethyl (Z)-2-cyclohepta-2,4,6-trien-1-ylhept-2-enoate?
The canonical SMILES for ethyl (Z)-2-cyclohepta-2,4,6-trien-1-ylhept-2-enoate is CCCC/C=C(\C(=O)OCC)C1C=CC=CC=C1.
What is the InChIKey of ethyl (Z)-2-cyclohepta-2,4,6-trien-1-ylhept-2-enoate?
The InChIKey is QNNKVQYSROJTOA-SQFISAMPSA-N. The full InChI is InChI=1S/C16H22O2/c1-3-5-8-13-15(16(17)18-4-2)14-11-9-6-7-10-12-14/h6-7,9-14H,3-5,8H2,1-2H3/b15-13-.
What are the key properties of ethyl (Z)-2-cyclohepta-2,4,6-trien-1-ylhept-2-enoate?
ethyl (Z)-2-cyclohepta-2,4,6-trien-1-ylhept-2-enoate has a molecular weight of 246.35 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-cyclohepta-2,4,6-trien-1-ylhept-2-enoate is sourced from PubChem (CID 14735762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).