ethyl 3-octylcycloheptene-1-carboxylate

C18H32O2 — CID 134872715

IUPACethyl 3-octylcycloheptene-1-carboxylate
SMILESCCCCCCCCC1C=C(C(=O)OCC)CCCC1
InChIInChI=1S/C18H32O2/c1-3-5-6-7-8-9-12-16-13-10-11-14-17(15-16)18(19)20-4-2/h15-16H,3-14H2,1-2H3
InChIKeyLLPHKUCPBTYNOB-UHFFFAOYSA-N
MW280.45 g/mol
LogP5.42
Rot. Bonds9

About ethyl 3-octylcycloheptene-1-carboxylate

ethyl 3-octylcycloheptene-1-carboxylate (PubChem CID 134872715) has the molecular formula C18H32O2 and a molecular weight of 280.45 g/mol. Its IUPAC name is ethyl 3-octylcycloheptene-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-octylcycloheptene-1-carboxylate
PubChem CID134872715
Molecular FormulaC18H32O2
Molecular Weight280.45 g/mol
Exact Mass280.24
IUPAC Nameethyl 3-octylcycloheptene-1-carboxylate
SMILESCCCCCCCCC1C=C(C(=O)OCC)CCCC1
InChIInChI=1S/C18H32O2/c1-3-5-6-7-8-9-12-16-13-10-11-14-17(15-16)18(19)20-4-2/h15-16H,3-14H2,1-2H3
InChIKeyLLPHKUCPBTYNOB-UHFFFAOYSA-N
XLogP5.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.45
LogP ≤ 55.42
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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Frequently Asked Questions

What is the IUPAC name of ethyl 3-octylcycloheptene-1-carboxylate?
The IUPAC name of ethyl 3-octylcycloheptene-1-carboxylate (CID 134872715) is ethyl 3-octylcycloheptene-1-carboxylate.
What is the SMILES notation for ethyl 3-octylcycloheptene-1-carboxylate?
The canonical SMILES for ethyl 3-octylcycloheptene-1-carboxylate is CCCCCCCCC1C=C(C(=O)OCC)CCCC1.
What is the InChIKey of ethyl 3-octylcycloheptene-1-carboxylate?
The InChIKey is LLPHKUCPBTYNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O2/c1-3-5-6-7-8-9-12-16-13-10-11-14-17(15-16)18(19)20-4-2/h15-16H,3-14H2,1-2H3.
What are the key properties of ethyl 3-octylcycloheptene-1-carboxylate?
ethyl 3-octylcycloheptene-1-carboxylate has a molecular weight of 280.45 g/mol, XLogP of 5.42, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-octylcycloheptene-1-carboxylate is sourced from PubChem (CID 134872715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).