1-tert-butyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene

C18H26 — CID 23542126

IUPAC1-tert-butyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene
SMILESCC(C)(C)C1CCCC2c3ccccc3CCC21
InChIInChI=1S/C18H26/c1-18(2,3)17-10-6-9-15-14-8-5-4-7-13(14)11-12-16(15)17/h4-5,7-8,15-17H,6,9-12H2,1-3H3
InChIKeySUORSHJFCCJVCS-UHFFFAOYSA-N
MW242.41 g/mol
LogP5.18
Rot. Bonds

About 1-tert-butyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene

1-tert-butyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene (PubChem CID 23542126) has the molecular formula C18H26 and a molecular weight of 242.41 g/mol. Its IUPAC name is 1-tert-butyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene.

Molecular Properties

Compound Name1-tert-butyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene
PubChem CID23542126
Molecular FormulaC18H26
Molecular Weight242.41 g/mol
Exact Mass242.20
IUPAC Name1-tert-butyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene
SMILESCC(C)(C)C1CCCC2c3ccccc3CCC21
InChIInChI=1S/C18H26/c1-18(2,3)17-10-6-9-15-14-8-5-4-7-13(14)11-12-16(15)17/h4-5,7-8,15-17H,6,9-12H2,1-3H3
InChIKeySUORSHJFCCJVCS-UHFFFAOYSA-N
XLogP5.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500242.41
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid
CID 69102242
1-(3-methylbutyl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene
CID 142663550
(1R,4aR,10aR)-1-[(1E,3E)-penta-1,3-dienyl]-1,2,3,4,4a,9,10,10a-octahydrophenanthrene
CID 11436683
5,6a,7,8,9,10,10a,10b,11,12-decahydro-4bH-chrysen-6-one
CID 89471715
6-tert-butyl-5-(2-methylbutan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene
CID 167617330
(1S)-1-cyclopentyl-2,3-dihydro-1H-indene
CID 134946753
(8R,9S,13S,14S,15S,16S,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-15,16,17-triol
CID 165160466
(8S,9S,13R,14R)-16-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene
CID 154088130
1-tert-butyl-2,3,4,4a,9,9a-hexahydro-1H-fluoren-9-amine
CID 67934797
2-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine
CID 13350945
1-cyclohex-2-en-1-yl-1,2,3,4-tetrahydronaphthalene
CID 123727569
N-(2-tert-butylcyclohexyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 43081234

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene?
The IUPAC name of 1-tert-butyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene (CID 23542126) is 1-tert-butyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene.
What is the SMILES notation for 1-tert-butyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene?
The canonical SMILES for 1-tert-butyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene is CC(C)(C)C1CCCC2c3ccccc3CCC21.
What is the InChIKey of 1-tert-butyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene?
The InChIKey is SUORSHJFCCJVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26/c1-18(2,3)17-10-6-9-15-14-8-5-4-7-13(14)11-12-16(15)17/h4-5,7-8,15-17H,6,9-12H2,1-3H3.
What are the key properties of 1-tert-butyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene?
1-tert-butyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene has a molecular weight of 242.41 g/mol, XLogP of 5.18, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene is sourced from PubChem (CID 23542126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).