9-butyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole

C16H29N — CID 102132768

IUPAC9-butyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole
SMILESCCCCN1C2CCCCC2C2CCCCC21
InChIInChI=1S/C16H29N/c1-2-3-12-17-15-10-6-4-8-13(15)14-9-5-7-11-16(14)17/h13-16H,2-12H2,1H3
InChIKeyZXZHBAFJRJGZJJ-UHFFFAOYSA-N
MW235.41 g/mol
LogP4.22
Rot. Bonds3

About 9-butyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole

9-butyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole (PubChem CID 102132768) has the molecular formula C16H29N and a molecular weight of 235.41 g/mol. Its IUPAC name is 9-butyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole.

Molecular Properties

Compound Name9-butyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole
PubChem CID102132768
Molecular FormulaC16H29N
Molecular Weight235.41 g/mol
Exact Mass235.23
IUPAC Name9-butyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole
SMILESCCCCN1C2CCCCC2C2CCCCC21
InChIInChI=1S/C16H29N/c1-2-3-12-17-15-10-6-4-8-13(15)14-9-5-7-11-16(14)17/h13-16H,2-12H2,1H3
InChIKeyZXZHBAFJRJGZJJ-UHFFFAOYSA-N
XLogP4.22
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.41
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 9-butyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole?
The IUPAC name of 9-butyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole (CID 102132768) is 9-butyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole.
What is the SMILES notation for 9-butyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole?
The canonical SMILES for 9-butyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole is CCCCN1C2CCCCC2C2CCCCC21.
What is the InChIKey of 9-butyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole?
The InChIKey is ZXZHBAFJRJGZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N/c1-2-3-12-17-15-10-6-4-8-13(15)14-9-5-7-11-16(14)17/h13-16H,2-12H2,1H3.
What are the key properties of 9-butyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole?
9-butyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole has a molecular weight of 235.41 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-butyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole is sourced from PubChem (CID 102132768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).