ethyl 6-butyl-5-propan-2-ylidene-1,2,3,4-tetrahydropentalene-3a-carboxylate

C18H28O2 — CID 11000328

IUPACethyl 6-butyl-5-propan-2-ylidene-1,2,3,4-tetrahydropentalene-3a-carboxylate
SMILESCCCCC1=C2CCCC2(C(=O)OCC)CC1=C(C)C
InChIInChI=1S/C18H28O2/c1-5-7-9-14-15(13(3)4)12-18(17(19)20-6-2)11-8-10-16(14)18/h5-12H2,1-4H3
InChIKeyKSUYNRUPFVIBHE-UHFFFAOYSA-N
MW276.42 g/mol
LogP4.95
Rot. Bonds5

About ethyl 6-butyl-5-propan-2-ylidene-1,2,3,4-tetrahydropentalene-3a-carboxylate

ethyl 6-butyl-5-propan-2-ylidene-1,2,3,4-tetrahydropentalene-3a-carboxylate (PubChem CID 11000328) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is ethyl 6-butyl-5-propan-2-ylidene-1,2,3,4-tetrahydropentalene-3a-carboxylate.

Molecular Properties

Compound Nameethyl 6-butyl-5-propan-2-ylidene-1,2,3,4-tetrahydropentalene-3a-carboxylate
PubChem CID11000328
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Nameethyl 6-butyl-5-propan-2-ylidene-1,2,3,4-tetrahydropentalene-3a-carboxylate
SMILESCCCCC1=C2CCCC2(C(=O)OCC)CC1=C(C)C
InChIInChI=1S/C18H28O2/c1-5-7-9-14-15(13(3)4)12-18(17(19)20-6-2)11-8-10-16(14)18/h5-12H2,1-4H3
InChIKeyKSUYNRUPFVIBHE-UHFFFAOYSA-N
XLogP4.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-butyl-5-propan-2-ylidene-1,2,3,4-tetrahydropentalene-3a-carboxylate?
The IUPAC name of ethyl 6-butyl-5-propan-2-ylidene-1,2,3,4-tetrahydropentalene-3a-carboxylate (CID 11000328) is ethyl 6-butyl-5-propan-2-ylidene-1,2,3,4-tetrahydropentalene-3a-carboxylate.
What is the SMILES notation for ethyl 6-butyl-5-propan-2-ylidene-1,2,3,4-tetrahydropentalene-3a-carboxylate?
The canonical SMILES for ethyl 6-butyl-5-propan-2-ylidene-1,2,3,4-tetrahydropentalene-3a-carboxylate is CCCCC1=C2CCCC2(C(=O)OCC)CC1=C(C)C.
What is the InChIKey of ethyl 6-butyl-5-propan-2-ylidene-1,2,3,4-tetrahydropentalene-3a-carboxylate?
The InChIKey is KSUYNRUPFVIBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O2/c1-5-7-9-14-15(13(3)4)12-18(17(19)20-6-2)11-8-10-16(14)18/h5-12H2,1-4H3.
What are the key properties of ethyl 6-butyl-5-propan-2-ylidene-1,2,3,4-tetrahydropentalene-3a-carboxylate?
ethyl 6-butyl-5-propan-2-ylidene-1,2,3,4-tetrahydropentalene-3a-carboxylate has a molecular weight of 276.42 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-butyl-5-propan-2-ylidene-1,2,3,4-tetrahydropentalene-3a-carboxylate is sourced from PubChem (CID 11000328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).