tert-butyl 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate

C15H26O2 — CID 85093051

IUPACtert-butyl 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
SMILESCC(C)(C)OC(=O)C1CCCC2CCCCC21
InChIInChI=1S/C15H26O2/c1-15(2,3)17-14(16)13-10-6-8-11-7-4-5-9-12(11)13/h11-13H,4-10H2,1-3H3
InChIKeyBTLRQQILTCCHCI-UHFFFAOYSA-N
MW238.37 g/mol
LogP3.93
Rot. Bonds1

About tert-butyl 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate

tert-butyl 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate (PubChem CID 85093051) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is tert-butyl 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
PubChem CID85093051
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Nametert-butyl 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
SMILESCC(C)(C)OC(=O)C1CCCC2CCCCC21
InChIInChI=1S/C15H26O2/c1-15(2,3)17-14(16)13-10-6-8-11-7-4-5-9-12(11)13/h11-13H,4-10H2,1-3H3
InChIKeyBTLRQQILTCCHCI-UHFFFAOYSA-N
XLogP3.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?
The IUPAC name of tert-butyl 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate (CID 85093051) is tert-butyl 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate.
What is the SMILES notation for tert-butyl 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?
The canonical SMILES for tert-butyl 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate is CC(C)(C)OC(=O)C1CCCC2CCCCC21.
What is the InChIKey of tert-butyl 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?
The InChIKey is BTLRQQILTCCHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O2/c1-15(2,3)17-14(16)13-10-6-8-11-7-4-5-9-12(11)13/h11-13H,4-10H2,1-3H3.
What are the key properties of tert-butyl 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?
tert-butyl 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate has a molecular weight of 238.37 g/mol, XLogP of 3.93, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate is sourced from PubChem (CID 85093051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).