ethyl (2Z)-3-octylcyclooct-2-ene-1-carboxylate

C19H34O2 — CID 134916587

IUPACethyl (2Z)-3-octylcyclooct-2-ene-1-carboxylate
SMILESCCCCCCCC/C1=C/C(C(=O)OCC)CCCCC1
InChIInChI=1S/C19H34O2/c1-3-5-6-7-8-10-13-17-14-11-9-12-15-18(16-17)19(20)21-4-2/h16,18H,3-15H2,1-2H3/b17-16-
InChIKeyFHFSFTXRSURTNZ-MSUUIHNZSA-N
MW294.48 g/mol
LogP5.81
Rot. Bonds9

About ethyl (2Z)-3-octylcyclooct-2-ene-1-carboxylate

ethyl (2Z)-3-octylcyclooct-2-ene-1-carboxylate (PubChem CID 134916587) has the molecular formula C19H34O2 and a molecular weight of 294.48 g/mol. Its IUPAC name is ethyl (2Z)-3-octylcyclooct-2-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (2Z)-3-octylcyclooct-2-ene-1-carboxylate
PubChem CID134916587
Molecular FormulaC19H34O2
Molecular Weight294.48 g/mol
Exact Mass294.26
IUPAC Nameethyl (2Z)-3-octylcyclooct-2-ene-1-carboxylate
SMILESCCCCCCCC/C1=C/C(C(=O)OCC)CCCCC1
InChIInChI=1S/C19H34O2/c1-3-5-6-7-8-10-13-17-14-11-9-12-15-18(16-17)19(20)21-4-2/h16,18H,3-15H2,1-2H3/b17-16-
InChIKeyFHFSFTXRSURTNZ-MSUUIHNZSA-N
XLogP5.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.48
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-1-octylcycloheptene
CID 107383725
ethyl (1E)-3-octylcyclooctene-1-carboxylate
CID 134872732
1-(3-methylcyclohex-2-en-1-yl)heptan-1-one
CID 70961210
ethyl (1S)-2-hexyl-4-oxocyclohex-2-ene-1-carboxylate
CID 99120663
3-dodecylcyclopent-2-en-1-amine
CID 65174520
3-decylcyclopent-2-en-1-amine
CID 65174759
ethyl acetate;hexylcyclohexane
CID 23285784
1-nonylcyclooctene
CID 151486862
1-hexylcycloheptene
CID 15587826
3-pentylcyclopent-2-en-1-amine
CID 65174875
ethyl 1-methyl-1-[2-[2-(4-octylphenoxy)ethoxy]ethyl]piperidin-1-ium-2-carboxylate
CID 89297312
ethyl 3-(4-octylphenoxy)cyclopentane-1-carboxylate
CID 150842881

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-3-octylcyclooct-2-ene-1-carboxylate?
The IUPAC name of ethyl (2Z)-3-octylcyclooct-2-ene-1-carboxylate (CID 134916587) is ethyl (2Z)-3-octylcyclooct-2-ene-1-carboxylate.
What is the SMILES notation for ethyl (2Z)-3-octylcyclooct-2-ene-1-carboxylate?
The canonical SMILES for ethyl (2Z)-3-octylcyclooct-2-ene-1-carboxylate is CCCCCCCC/C1=C/C(C(=O)OCC)CCCCC1.
What is the InChIKey of ethyl (2Z)-3-octylcyclooct-2-ene-1-carboxylate?
The InChIKey is FHFSFTXRSURTNZ-MSUUIHNZSA-N. The full InChI is InChI=1S/C19H34O2/c1-3-5-6-7-8-10-13-17-14-11-9-12-15-18(16-17)19(20)21-4-2/h16,18H,3-15H2,1-2H3/b17-16-.
What are the key properties of ethyl (2Z)-3-octylcyclooct-2-ene-1-carboxylate?
ethyl (2Z)-3-octylcyclooct-2-ene-1-carboxylate has a molecular weight of 294.48 g/mol, XLogP of 5.81, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-3-octylcyclooct-2-ene-1-carboxylate is sourced from PubChem (CID 134916587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).