1,2,3,3a,4,5,5a,6,7,8,8a,8b-dodecahydroacenaphthylen-1-yl 2-methylpropanoate

C16H26O2 — CID 59409243

IUPAC1,2,3,3a,4,5,5a,6,7,8,8a,8b-dodecahydroacenaphthylen-1-yl 2-methylpropanoate
SMILESCC(C)C(=O)OC1CC2CCCC3CCCC1C32
InChIInChI=1S/C16H26O2/c1-10(2)16(17)18-14-9-12-7-3-5-11-6-4-8-13(14)15(11)12/h10-15H,3-9H2,1-2H3
InChIKeyAVFKZJQKTLINAF-UHFFFAOYSA-N
MW250.38 g/mol
LogP3.79
Rot. Bonds2

About 1,2,3,3a,4,5,5a,6,7,8,8a,8b-dodecahydroacenaphthylen-1-yl 2-methylpropanoate

1,2,3,3a,4,5,5a,6,7,8,8a,8b-dodecahydroacenaphthylen-1-yl 2-methylpropanoate (PubChem CID 59409243) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is 1,2,3,3a,4,5,5a,6,7,8,8a,8b-dodecahydroacenaphthylen-1-yl 2-methylpropanoate.

Molecular Properties

Compound Name1,2,3,3a,4,5,5a,6,7,8,8a,8b-dodecahydroacenaphthylen-1-yl 2-methylpropanoate
PubChem CID59409243
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name1,2,3,3a,4,5,5a,6,7,8,8a,8b-dodecahydroacenaphthylen-1-yl 2-methylpropanoate
SMILESCC(C)C(=O)OC1CC2CCCC3CCCC1C32
InChIInChI=1S/C16H26O2/c1-10(2)16(17)18-14-9-12-7-3-5-11-6-4-8-13(14)15(11)12/h10-15H,3-9H2,1-2H3
InChIKeyAVFKZJQKTLINAF-UHFFFAOYSA-N
XLogP3.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,3a,4,5,5a,6,7,8,8a,8b-dodecahydroacenaphthylen-1-yl 2-methylpropanoate?
The IUPAC name of 1,2,3,3a,4,5,5a,6,7,8,8a,8b-dodecahydroacenaphthylen-1-yl 2-methylpropanoate (CID 59409243) is 1,2,3,3a,4,5,5a,6,7,8,8a,8b-dodecahydroacenaphthylen-1-yl 2-methylpropanoate.
What is the SMILES notation for 1,2,3,3a,4,5,5a,6,7,8,8a,8b-dodecahydroacenaphthylen-1-yl 2-methylpropanoate?
The canonical SMILES for 1,2,3,3a,4,5,5a,6,7,8,8a,8b-dodecahydroacenaphthylen-1-yl 2-methylpropanoate is CC(C)C(=O)OC1CC2CCCC3CCCC1C32.
What is the InChIKey of 1,2,3,3a,4,5,5a,6,7,8,8a,8b-dodecahydroacenaphthylen-1-yl 2-methylpropanoate?
The InChIKey is AVFKZJQKTLINAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2/c1-10(2)16(17)18-14-9-12-7-3-5-11-6-4-8-13(14)15(11)12/h10-15H,3-9H2,1-2H3.
What are the key properties of 1,2,3,3a,4,5,5a,6,7,8,8a,8b-dodecahydroacenaphthylen-1-yl 2-methylpropanoate?
1,2,3,3a,4,5,5a,6,7,8,8a,8b-dodecahydroacenaphthylen-1-yl 2-methylpropanoate has a molecular weight of 250.38 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,3a,4,5,5a,6,7,8,8a,8b-dodecahydroacenaphthylen-1-yl 2-methylpropanoate is sourced from PubChem (CID 59409243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).