ethyl (1E)-3-octylcyclooctene-1-carboxylate

C19H34O2 — CID 134872732

IUPACethyl (1E)-3-octylcyclooctene-1-carboxylate
SMILESCCCCCCCCC1/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/h16-17H,3-15H2,1-2H3/b18-16+
InChIKeyYQGMMXDUUONAOP-FBMGVBCBSA-N
MW294.48 g/mol
LogP5.81
Rot. Bonds9

About ethyl (1E)-3-octylcyclooctene-1-carboxylate

ethyl (1E)-3-octylcyclooctene-1-carboxylate (PubChem CID 134872732) has the molecular formula C19H34O2 and a molecular weight of 294.48 g/mol. Its IUPAC name is ethyl (1E)-3-octylcyclooctene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1E)-3-octylcyclooctene-1-carboxylate
PubChem CID134872732
Molecular FormulaC19H34O2
Molecular Weight294.48 g/mol
Exact Mass294.26
IUPAC Nameethyl (1E)-3-octylcyclooctene-1-carboxylate
SMILESCCCCCCCCC1/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/h16-17H,3-15H2,1-2H3/b18-16+
InChIKeyYQGMMXDUUONAOP-FBMGVBCBSA-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'}

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Related Compounds

ethyl (3S)-3-aminocyclohexene-1-carboxylate
CID 153367681
ethyl 3-but-3-enylcyclopentene-1-carboxylate
CID 10845499
ethyl cycloundecene-1-carboxylate
CID 154164177
ethyl (2Z)-3-octylcyclooct-2-ene-1-carboxylate
CID 134916587
ethyl acetate;hexylcyclohexane
CID 23285784
ethyl 4-(3-tripropylsilyloxycyclohex-2-en-1-yl)butanoate
CID 132941734
pentyl cyclopentene-1-carboxylate
CID 86197593
ethyl 4-[2-(4-pentylcyclohexyl)ethyl]benzoate
CID 57323154
ethyl 2-(hexylamino)cyclohexene-1-carboxylate
CID 163974883
ethyl 1-cyclopentyl-3,4-dihydro-2H-pyridine-5-carboxylate
CID 132822328
(3S)-3-ethylcyclohexene-1-carboxylic acid
CID 159993912
cyclohexane;2-cyclohexylethyl acetate;cyclopentadecanone;tetradecane
CID 174845633

Frequently Asked Questions

What is the IUPAC name of ethyl (1E)-3-octylcyclooctene-1-carboxylate?
The IUPAC name of ethyl (1E)-3-octylcyclooctene-1-carboxylate (CID 134872732) is ethyl (1E)-3-octylcyclooctene-1-carboxylate.
What is the SMILES notation for ethyl (1E)-3-octylcyclooctene-1-carboxylate?
The canonical SMILES for ethyl (1E)-3-octylcyclooctene-1-carboxylate is CCCCCCCCC1/C=C(/C(=O)OCC)CCCCC1.
What is the InChIKey of ethyl (1E)-3-octylcyclooctene-1-carboxylate?
The InChIKey is YQGMMXDUUONAOP-FBMGVBCBSA-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/h16-17H,3-15H2,1-2H3/b18-16+.
What are the key properties of ethyl (1E)-3-octylcyclooctene-1-carboxylate?
ethyl (1E)-3-octylcyclooctene-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 (1E)-3-octylcyclooctene-1-carboxylate is sourced from PubChem (CID 134872732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).