(3aZ,5Z)-1,3-di(propan-2-yl)-1,2,3,7,8,9,10,10a-octahydrocyclopenta[9]annulene

C18H30 — CID 18402422

IUPAC(3aZ,5Z)-1,3-di(propan-2-yl)-1,2,3,7,8,9,10,10a-octahydrocyclopenta[9]annulene
SMILESCC(C)C1CC(C(C)C)C2CCCC/C=C\C=C\12
InChIInChI=1S/C18H30/c1-13(2)17-12-18(14(3)4)16-11-9-7-5-6-8-10-15(16)17/h6,8,10,13-14,16-18H,5,7,9,11-12H2,1-4H3/b8-6-,15-10+
InChIKeyMHNLXARYBYMSQT-FGYNHCNGSA-N
MW246.44 g/mol
LogP5.61
Rot. Bonds2

About (3aZ,5Z)-1,3-di(propan-2-yl)-1,2,3,7,8,9,10,10a-octahydrocyclopenta[9]annulene

(3aZ,5Z)-1,3-di(propan-2-yl)-1,2,3,7,8,9,10,10a-octahydrocyclopenta[9]annulene (PubChem CID 18402422) has the molecular formula C18H30 and a molecular weight of 246.44 g/mol. Its IUPAC name is (3aZ,5Z)-1,3-di(propan-2-yl)-1,2,3,7,8,9,10,10a-octahydrocyclopenta[9]annulene.

Molecular Properties

Compound Name(3aZ,5Z)-1,3-di(propan-2-yl)-1,2,3,7,8,9,10,10a-octahydrocyclopenta[9]annulene
PubChem CID18402422
Molecular FormulaC18H30
Molecular Weight246.44 g/mol
Exact Mass246.23
IUPAC Name(3aZ,5Z)-1,3-di(propan-2-yl)-1,2,3,7,8,9,10,10a-octahydrocyclopenta[9]annulene
SMILESCC(C)C1CC(C(C)C)C2CCCC/C=C\C=C\12
InChIInChI=1S/C18H30/c1-13(2)17-12-18(14(3)4)16-11-9-7-5-6-8-10-15(16)17/h6,8,10,13-14,16-18H,5,7,9,11-12H2,1-4H3/b8-6-,15-10+
InChIKeyMHNLXARYBYMSQT-FGYNHCNGSA-N
XLogP5.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500246.44
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of (3aZ,5Z)-1,3-di(propan-2-yl)-1,2,3,7,8,9,10,10a-octahydrocyclopenta[9]annulene?
The IUPAC name of (3aZ,5Z)-1,3-di(propan-2-yl)-1,2,3,7,8,9,10,10a-octahydrocyclopenta[9]annulene (CID 18402422) is (3aZ,5Z)-1,3-di(propan-2-yl)-1,2,3,7,8,9,10,10a-octahydrocyclopenta[9]annulene.
What is the SMILES notation for (3aZ,5Z)-1,3-di(propan-2-yl)-1,2,3,7,8,9,10,10a-octahydrocyclopenta[9]annulene?
The canonical SMILES for (3aZ,5Z)-1,3-di(propan-2-yl)-1,2,3,7,8,9,10,10a-octahydrocyclopenta[9]annulene is CC(C)C1CC(C(C)C)C2CCCC/C=C\C=C\12.
What is the InChIKey of (3aZ,5Z)-1,3-di(propan-2-yl)-1,2,3,7,8,9,10,10a-octahydrocyclopenta[9]annulene?
The InChIKey is MHNLXARYBYMSQT-FGYNHCNGSA-N. The full InChI is InChI=1S/C18H30/c1-13(2)17-12-18(14(3)4)16-11-9-7-5-6-8-10-15(16)17/h6,8,10,13-14,16-18H,5,7,9,11-12H2,1-4H3/b8-6-,15-10+.
What are the key properties of (3aZ,5Z)-1,3-di(propan-2-yl)-1,2,3,7,8,9,10,10a-octahydrocyclopenta[9]annulene?
(3aZ,5Z)-1,3-di(propan-2-yl)-1,2,3,7,8,9,10,10a-octahydrocyclopenta[9]annulene has a molecular weight of 246.44 g/mol, XLogP of 5.61, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3aZ,5Z)-1,3-di(propan-2-yl)-1,2,3,7,8,9,10,10a-octahydrocyclopenta[9]annulene is sourced from PubChem (CID 18402422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).