(8Z)-8-ethyl-3a,6,7-trimethyl-3-(5-methylhexyl)-7-propyl-2,3,4,5,6,10,11,11a-octahydro-1H-cyclopenta[10]annulene

C28H52 — CID 145350768

IUPAC(8Z)-8-ethyl-3a,6,7-trimethyl-3-(5-methylhexyl)-7-propyl-2,3,4,5,6,10,11,11a-octahydro-1H-cyclopenta[10]annulene
SMILESCCCC1(C)/C(CC)=C\CCC2CCC(CCCCC(C)C)C2(C)CCC1C
InChIInChI=1S/C28H52/c1-8-20-27(6)23(5)19-21-28(7)25(14-11-10-13-22(3)4)17-18-26(28)16-12-15-24(27)9-2/h15,22-23,25-26H,8-14,16-21H2,1-7H3/b24-15-
InChIKeyKGIOPDBQIWAOLH-IWIPYMOSSA-N
MW388.72 g/mol
LogP9.59
Rot. Bonds8

About (8Z)-8-ethyl-3a,6,7-trimethyl-3-(5-methylhexyl)-7-propyl-2,3,4,5,6,10,11,11a-octahydro-1H-cyclopenta[10]annulene

(8Z)-8-ethyl-3a,6,7-trimethyl-3-(5-methylhexyl)-7-propyl-2,3,4,5,6,10,11,11a-octahydro-1H-cyclopenta[10]annulene (PubChem CID 145350768) has the molecular formula C28H52 and a molecular weight of 388.72 g/mol. Its IUPAC name is (8Z)-8-ethyl-3a,6,7-trimethyl-3-(5-methylhexyl)-7-propyl-2,3,4,5,6,10,11,11a-octahydro-1H-cyclopenta[10]annulene.

Molecular Properties

Compound Name(8Z)-8-ethyl-3a,6,7-trimethyl-3-(5-methylhexyl)-7-propyl-2,3,4,5,6,10,11,11a-octahydro-1H-cyclopenta[10]annulene
PubChem CID145350768
Molecular FormulaC28H52
Molecular Weight388.72 g/mol
Exact Mass388.41
IUPAC Name(8Z)-8-ethyl-3a,6,7-trimethyl-3-(5-methylhexyl)-7-propyl-2,3,4,5,6,10,11,11a-octahydro-1H-cyclopenta[10]annulene
SMILESCCCC1(C)/C(CC)=C\CCC2CCC(CCCCC(C)C)C2(C)CCC1C
InChIInChI=1S/C28H52/c1-8-20-27(6)23(5)19-21-28(7)25(14-11-10-13-22(3)4)17-18-26(28)16-12-15-24(27)9-2/h15,22-23,25-26H,8-14,16-21H2,1-7H3/b24-15-
InChIKeyKGIOPDBQIWAOLH-IWIPYMOSSA-N
XLogP9.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.72
LogP ≤ 59.59
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'}

Analyze (8Z)-8-ethyl-3a,6,7-trimethyl-3-(5-methylhexyl)-7-propyl-2,3,4,5,6,10,11,11a-octahydro-1H-cyclopenta[10]annulene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8Z)-8-ethyl-3a,6,7-trimethyl-3-(5-methylhexyl)-7-propyl-2,3,4,5,6,10,11,11a-octahydro-1H-cyclopenta[10]annulene?
The IUPAC name of (8Z)-8-ethyl-3a,6,7-trimethyl-3-(5-methylhexyl)-7-propyl-2,3,4,5,6,10,11,11a-octahydro-1H-cyclopenta[10]annulene (CID 145350768) is (8Z)-8-ethyl-3a,6,7-trimethyl-3-(5-methylhexyl)-7-propyl-2,3,4,5,6,10,11,11a-octahydro-1H-cyclopenta[10]annulene.
What is the SMILES notation for (8Z)-8-ethyl-3a,6,7-trimethyl-3-(5-methylhexyl)-7-propyl-2,3,4,5,6,10,11,11a-octahydro-1H-cyclopenta[10]annulene?
The canonical SMILES for (8Z)-8-ethyl-3a,6,7-trimethyl-3-(5-methylhexyl)-7-propyl-2,3,4,5,6,10,11,11a-octahydro-1H-cyclopenta[10]annulene is CCCC1(C)/C(CC)=C\CCC2CCC(CCCCC(C)C)C2(C)CCC1C.
What is the InChIKey of (8Z)-8-ethyl-3a,6,7-trimethyl-3-(5-methylhexyl)-7-propyl-2,3,4,5,6,10,11,11a-octahydro-1H-cyclopenta[10]annulene?
The InChIKey is KGIOPDBQIWAOLH-IWIPYMOSSA-N. The full InChI is InChI=1S/C28H52/c1-8-20-27(6)23(5)19-21-28(7)25(14-11-10-13-22(3)4)17-18-26(28)16-12-15-24(27)9-2/h15,22-23,25-26H,8-14,16-21H2,1-7H3/b24-15-.
What are the key properties of (8Z)-8-ethyl-3a,6,7-trimethyl-3-(5-methylhexyl)-7-propyl-2,3,4,5,6,10,11,11a-octahydro-1H-cyclopenta[10]annulene?
(8Z)-8-ethyl-3a,6,7-trimethyl-3-(5-methylhexyl)-7-propyl-2,3,4,5,6,10,11,11a-octahydro-1H-cyclopenta[10]annulene has a molecular weight of 388.72 g/mol, XLogP of 9.59, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (8Z)-8-ethyl-3a,6,7-trimethyl-3-(5-methylhexyl)-7-propyl-2,3,4,5,6,10,11,11a-octahydro-1H-cyclopenta[10]annulene is sourced from PubChem (CID 145350768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).