3a,6,6,7-tetramethyl-3-(5-methylhexyl)-2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalene

C24H42 — CID 145350760

IUPAC3a,6,6,7-tetramethyl-3-(5-methylhexyl)-2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalene
SMILESCC1=CCC2C(CCC3(C)C(CCCCC(C)C)CCC23)C1(C)C
InChIInChI=1S/C24H42/c1-17(2)9-7-8-10-19-12-14-22-20-13-11-18(3)23(4,5)21(20)15-16-24(19,22)6/h11,17,19-22H,7-10,12-16H2,1-6H3
InChIKeyPIYCXAUYGGUKKD-UHFFFAOYSA-N
MW330.60 g/mol
LogP7.64
Rot. Bonds5

About 3a,6,6,7-tetramethyl-3-(5-methylhexyl)-2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalene

3a,6,6,7-tetramethyl-3-(5-methylhexyl)-2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalene (PubChem CID 145350760) has the molecular formula C24H42 and a molecular weight of 330.60 g/mol. Its IUPAC name is 3a,6,6,7-tetramethyl-3-(5-methylhexyl)-2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalene.

Molecular Properties

Compound Name3a,6,6,7-tetramethyl-3-(5-methylhexyl)-2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalene
PubChem CID145350760
Molecular FormulaC24H42
Molecular Weight330.60 g/mol
Exact Mass330.33
IUPAC Name3a,6,6,7-tetramethyl-3-(5-methylhexyl)-2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalene
SMILESCC1=CCC2C(CCC3(C)C(CCCCC(C)C)CCC23)C1(C)C
InChIInChI=1S/C24H42/c1-17(2)9-7-8-10-19-12-14-22-20-13-11-18(3)23(4,5)21(20)15-16-24(19,22)6/h11,17,19-22H,7-10,12-16H2,1-6H3
InChIKeyPIYCXAUYGGUKKD-UHFFFAOYSA-N
XLogP7.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.60
LogP ≤ 57.64
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

(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)-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
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
(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
(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
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
N-[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]formamide
CID 144759546
2-[[(3S,8S,9S,10R,13R,14S,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-yl]oxy]ethanol
CID 140916966
sodium [(3S,8S,9S,10R,13R,14S,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-yl] sulfate
CID 163199507
2-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethanol;ethane
CID 144759355

Frequently Asked Questions

What is the IUPAC name of 3a,6,6,7-tetramethyl-3-(5-methylhexyl)-2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalene?
The IUPAC name of 3a,6,6,7-tetramethyl-3-(5-methylhexyl)-2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalene (CID 145350760) is 3a,6,6,7-tetramethyl-3-(5-methylhexyl)-2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalene.
What is the SMILES notation for 3a,6,6,7-tetramethyl-3-(5-methylhexyl)-2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalene?
The canonical SMILES for 3a,6,6,7-tetramethyl-3-(5-methylhexyl)-2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalene is CC1=CCC2C(CCC3(C)C(CCCCC(C)C)CCC23)C1(C)C.
What is the InChIKey of 3a,6,6,7-tetramethyl-3-(5-methylhexyl)-2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalene?
The InChIKey is PIYCXAUYGGUKKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42/c1-17(2)9-7-8-10-19-12-14-22-20-13-11-18(3)23(4,5)21(20)15-16-24(19,22)6/h11,17,19-22H,7-10,12-16H2,1-6H3.
What are the key properties of 3a,6,6,7-tetramethyl-3-(5-methylhexyl)-2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalene?
3a,6,6,7-tetramethyl-3-(5-methylhexyl)-2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalene has a molecular weight of 330.60 g/mol, XLogP of 7.64, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,6,6,7-tetramethyl-3-(5-methylhexyl)-2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalene is sourced from PubChem (CID 145350760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).