(5E)-3-butyl-1-methyl-2,3,7,8,9,10,11,11a-octahydro-1H-cyclopenta[10]annulene

C18H30 — CID 173198111

IUPAC(5E)-3-butyl-1-methyl-2,3,7,8,9,10,11,11a-octahydro-1H-cyclopenta[10]annulene
SMILESCCCCC1CC(C)C2CCCCC/C=C/C=C12
InChIInChI=1S/C18H30/c1-3-4-11-16-14-15(2)17-12-9-7-5-6-8-10-13-18(16)17/h8,10,13,15-17H,3-7,9,11-12,14H2,1-2H3/b10-8+,18-13?
InChIKeyFNTHHZPRTFFKIZ-SNXRDDDUSA-N
MW246.44 g/mol
LogP5.90
Rot. Bonds3

About (5E)-3-butyl-1-methyl-2,3,7,8,9,10,11,11a-octahydro-1H-cyclopenta[10]annulene

(5E)-3-butyl-1-methyl-2,3,7,8,9,10,11,11a-octahydro-1H-cyclopenta[10]annulene (PubChem CID 173198111) has the molecular formula C18H30 and a molecular weight of 246.44 g/mol. Its IUPAC name is (5E)-3-butyl-1-methyl-2,3,7,8,9,10,11,11a-octahydro-1H-cyclopenta[10]annulene.

Molecular Properties

Compound Name(5E)-3-butyl-1-methyl-2,3,7,8,9,10,11,11a-octahydro-1H-cyclopenta[10]annulene
PubChem CID173198111
Molecular FormulaC18H30
Molecular Weight246.44 g/mol
Exact Mass246.23
IUPAC Name(5E)-3-butyl-1-methyl-2,3,7,8,9,10,11,11a-octahydro-1H-cyclopenta[10]annulene
SMILESCCCCC1CC(C)C2CCCCC/C=C/C=C12
InChIInChI=1S/C18H30/c1-3-4-11-16-14-15(2)17-12-9-7-5-6-8-10-13-18(16)17/h8,10,13,15-17H,3-7,9,11-12,14H2,1-2H3/b10-8+,18-13?
InChIKeyFNTHHZPRTFFKIZ-SNXRDDDUSA-N
XLogP5.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500246.44
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze (5E)-3-butyl-1-methyl-2,3,7,8,9,10,11,11a-octahydro-1H-cyclopenta[10]annulene with MolForge

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Related Compounds

1,3-dimethyl-2,3,7,8,9,10,11,11a-octahydro-1H-cyclopenta[10]annulene
CID 91602787
(5E)-1,3-dimethyl-1,2,3,7,8,9,10,10a-octahydrocyclopenta[9]annulene
CID 173198108
1,3-dimethyl-2,3,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulene
CID 90838888
3-methyl-2,3,7,8,9,10,11,11a-octahydro-1H-cyclopenta[10]annulene
CID 90700641
(10E)-1,3-di(propan-2-yl)-1,2,3,3a,4,5,6,7,8,9-decahydrocyclopenta[11]annulene
CID 173198121
7-butylcyclohept-2-en-1-one
CID 13297854
(3aZ,5E)-1-ethyl-2,3,7,8,9,10,11,12,13,13a-decahydro-1H-cyclopenta[12]annulene
CID 173268331
(1Z,3Z)-5-propylcyclodeca-1,3-diene
CID 142896821
(3aZ,5Z)-1,3-di(propan-2-yl)-1,2,3,7,8,9,10,10a-octahydrocyclopenta[9]annulene
CID 18402422
trans-(1R,2S)-1-butyl-2-methylcyclopentane
CID 6427719
(1S)-1-butyl-2-methylcyclohexane
CID 145054487
2-methyl-2,3,3a,4,5,6,7,8,9,10-decahydrocyclododeca[b]furan
CID 67599201

Frequently Asked Questions

What is the IUPAC name of (5E)-3-butyl-1-methyl-2,3,7,8,9,10,11,11a-octahydro-1H-cyclopenta[10]annulene?
The IUPAC name of (5E)-3-butyl-1-methyl-2,3,7,8,9,10,11,11a-octahydro-1H-cyclopenta[10]annulene (CID 173198111) is (5E)-3-butyl-1-methyl-2,3,7,8,9,10,11,11a-octahydro-1H-cyclopenta[10]annulene.
What is the SMILES notation for (5E)-3-butyl-1-methyl-2,3,7,8,9,10,11,11a-octahydro-1H-cyclopenta[10]annulene?
The canonical SMILES for (5E)-3-butyl-1-methyl-2,3,7,8,9,10,11,11a-octahydro-1H-cyclopenta[10]annulene is CCCCC1CC(C)C2CCCCC/C=C/C=C12.
What is the InChIKey of (5E)-3-butyl-1-methyl-2,3,7,8,9,10,11,11a-octahydro-1H-cyclopenta[10]annulene?
The InChIKey is FNTHHZPRTFFKIZ-SNXRDDDUSA-N. The full InChI is InChI=1S/C18H30/c1-3-4-11-16-14-15(2)17-12-9-7-5-6-8-10-13-18(16)17/h8,10,13,15-17H,3-7,9,11-12,14H2,1-2H3/b10-8+,18-13?.
What are the key properties of (5E)-3-butyl-1-methyl-2,3,7,8,9,10,11,11a-octahydro-1H-cyclopenta[10]annulene?
(5E)-3-butyl-1-methyl-2,3,7,8,9,10,11,11a-octahydro-1H-cyclopenta[10]annulene has a molecular weight of 246.44 g/mol, XLogP of 5.90, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-butyl-1-methyl-2,3,7,8,9,10,11,11a-octahydro-1H-cyclopenta[10]annulene is sourced from PubChem (CID 173198111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).