3a,5b,8-trimethyl-3-(5-methylhexyl)-1,2,3,4,5,5a,6,7,8,9,10a,10b-dodecahydrocyclopenta[a]fluorene

C26H44 — CID 145294903

IUPAC3a,5b,8-trimethyl-3-(5-methylhexyl)-1,2,3,4,5,5a,6,7,8,9,10a,10b-dodecahydrocyclopenta[a]fluorene
SMILESCC(C)CCCCC1CCC2C3C=C4CC(C)CCC4(C)C3CCC12C
InChIInChI=1S/C26H44/c1-18(2)8-6-7-9-20-10-11-23-22-17-21-16-19(3)12-14-26(21,5)24(22)13-15-25(20,23)4/h17-20,22-24H,6-16H2,1-5H3
InChIKeyXNXPYEHSKIJKAI-UHFFFAOYSA-N
MW356.64 g/mol
LogP8.03
Rot. Bonds5

About 3a,5b,8-trimethyl-3-(5-methylhexyl)-1,2,3,4,5,5a,6,7,8,9,10a,10b-dodecahydrocyclopenta[a]fluorene

3a,5b,8-trimethyl-3-(5-methylhexyl)-1,2,3,4,5,5a,6,7,8,9,10a,10b-dodecahydrocyclopenta[a]fluorene (PubChem CID 145294903) has the molecular formula C26H44 and a molecular weight of 356.64 g/mol. Its IUPAC name is 3a,5b,8-trimethyl-3-(5-methylhexyl)-1,2,3,4,5,5a,6,7,8,9,10a,10b-dodecahydrocyclopenta[a]fluorene.

Molecular Properties

Compound Name3a,5b,8-trimethyl-3-(5-methylhexyl)-1,2,3,4,5,5a,6,7,8,9,10a,10b-dodecahydrocyclopenta[a]fluorene
PubChem CID145294903
Molecular FormulaC26H44
Molecular Weight356.64 g/mol
Exact Mass356.34
IUPAC Name3a,5b,8-trimethyl-3-(5-methylhexyl)-1,2,3,4,5,5a,6,7,8,9,10a,10b-dodecahydrocyclopenta[a]fluorene
SMILESCC(C)CCCCC1CCC2C3C=C4CC(C)CCC4(C)C3CCC12C
InChIInChI=1S/C26H44/c1-18(2)8-6-7-9-20-10-11-23-22-17-21-16-19(3)12-14-26(21,5)24(22)13-15-25(20,23)4/h17-20,22-24H,6-16H2,1-5H3
InChIKeyXNXPYEHSKIJKAI-UHFFFAOYSA-N
XLogP8.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.64
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3S)-3,10,13-trimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 144759476
prop-1-yne;3,10,13-trimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 168956419
3,4-dihydroxypentanenitrile;3,10,13-trimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 176575134
(8S,10R,13R,17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 144695114
(10R,13R)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 118984060
10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;methane
CID 178166071
(10R,13R)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 143864860
(3S,8S,10R,13R,17S)-3-methoxy-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 130281165
ethane;(8S)-3-ethyl-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 154673167
(3S,10R,13R,17S)-3-hydroxy-10,13-dimethyl-17-(5-methylhexyl)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
CID 143014798
[(4E)-cyclooct-4-en-1-yl] cyclobutanecarboxylate;3,10,13-trimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 176948467
(2'R,11'R,16'R)-2',16'-dimethyl-15'-(5-methylhexyl)spiro[cyclopropane-1,5'-tetracyclo[9.7.0.02,7.012,16]octadec-7-ene]
CID 163608486

Frequently Asked Questions

What is the IUPAC name of 3a,5b,8-trimethyl-3-(5-methylhexyl)-1,2,3,4,5,5a,6,7,8,9,10a,10b-dodecahydrocyclopenta[a]fluorene?
The IUPAC name of 3a,5b,8-trimethyl-3-(5-methylhexyl)-1,2,3,4,5,5a,6,7,8,9,10a,10b-dodecahydrocyclopenta[a]fluorene (CID 145294903) is 3a,5b,8-trimethyl-3-(5-methylhexyl)-1,2,3,4,5,5a,6,7,8,9,10a,10b-dodecahydrocyclopenta[a]fluorene.
What is the SMILES notation for 3a,5b,8-trimethyl-3-(5-methylhexyl)-1,2,3,4,5,5a,6,7,8,9,10a,10b-dodecahydrocyclopenta[a]fluorene?
The canonical SMILES for 3a,5b,8-trimethyl-3-(5-methylhexyl)-1,2,3,4,5,5a,6,7,8,9,10a,10b-dodecahydrocyclopenta[a]fluorene is CC(C)CCCCC1CCC2C3C=C4CC(C)CCC4(C)C3CCC12C.
What is the InChIKey of 3a,5b,8-trimethyl-3-(5-methylhexyl)-1,2,3,4,5,5a,6,7,8,9,10a,10b-dodecahydrocyclopenta[a]fluorene?
The InChIKey is XNXPYEHSKIJKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44/c1-18(2)8-6-7-9-20-10-11-23-22-17-21-16-19(3)12-14-26(21,5)24(22)13-15-25(20,23)4/h17-20,22-24H,6-16H2,1-5H3.
What are the key properties of 3a,5b,8-trimethyl-3-(5-methylhexyl)-1,2,3,4,5,5a,6,7,8,9,10a,10b-dodecahydrocyclopenta[a]fluorene?
3a,5b,8-trimethyl-3-(5-methylhexyl)-1,2,3,4,5,5a,6,7,8,9,10a,10b-dodecahydrocyclopenta[a]fluorene has a molecular weight of 356.64 g/mol, XLogP of 8.03, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,5b,8-trimethyl-3-(5-methylhexyl)-1,2,3,4,5,5a,6,7,8,9,10a,10b-dodecahydrocyclopenta[a]fluorene is sourced from PubChem (CID 145294903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).