1,1,2,3,3a,4,5,6,6,6a-decamethylpentalene

C18H30 — CID 58944182

IUPAC1,1,2,3,3a,4,5,6,6,6a-decamethylpentalene
SMILESCC1=C(C)C2(C)C(C)=C(C)C(C)(C)C2(C)C1(C)C
InChIInChI=1S/C18H30/c1-11-13(3)17(9)14(4)12(2)16(7,8)18(17,10)15(11,5)6/h1-10H3
InChIKeyJTSMXXHWMODAJE-UHFFFAOYSA-N
MW246.44 g/mol
LogP5.75
Rot. Bonds

About 1,1,2,3,3a,4,5,6,6,6a-decamethylpentalene

1,1,2,3,3a,4,5,6,6,6a-decamethylpentalene (PubChem CID 58944182) has the molecular formula C18H30 and a molecular weight of 246.44 g/mol. Its IUPAC name is 1,1,2,3,3a,4,5,6,6,6a-decamethylpentalene.

Molecular Properties

Compound Name1,1,2,3,3a,4,5,6,6,6a-decamethylpentalene
PubChem CID58944182
Molecular FormulaC18H30
Molecular Weight246.44 g/mol
Exact Mass246.23
IUPAC Name1,1,2,3,3a,4,5,6,6,6a-decamethylpentalene
SMILESCC1=C(C)C2(C)C(C)=C(C)C(C)(C)C2(C)C1(C)C
InChIInChI=1S/C18H30/c1-11-13(3)17(9)14(4)12(2)16(7,8)18(17,10)15(11,5)6/h1-10H3
InChIKeyJTSMXXHWMODAJE-UHFFFAOYSA-N
XLogP5.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500246.44
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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(7Z)-1,2,2,3,3,4,4,5,5,6,7,8,9,9,10,10,11,11,12,12-icosamethylbicyclo[4.3.3]dodec-7-ene
CID 158302871
1,2,3,4,4,5,5,6,7,7,8,8-dodecamethylbicyclo[4.1.1]oct-2-ene
CID 58307828
1,2,3,4,4,5,6,7,8,8,9,9,10,10-tetradecamethylbicyclo[3.3.2]deca-2,6-diene
CID 58944228
1,3,4,4,5,6,7,8,9,10,11,11-dodecamethyltricyclo[5.4.0.03,10]undeca-5,8-diene
CID 58944204
(1R,4R)-1,3,4,5,6-pentamethylbicyclo[2.2.0]hexa-2,5-diene-2-carboxylic acid
CID 131064946
1,2,3,4,5,6,7-heptamethylbicyclo[3.2.0]hepta-3,6-dien-2-ol
CID 71382568
1,2,3,4-tetramethylcyclohexa-2,5-diene-1,4-diol
CID 12561654
2,3,3-trimethylcyclopropen-1-amine
CID 153115766
1,2,3,4,4,5,6,6,7,7-decamethylbicyclo[3.2.0]hept-2-ene;1,2,3,4,5,5,6,6,7,7-decamethylbicyclo[2.2.1]hept-2-ene;1,2,2,3,3,4,4,5,6,6-decamethylbicyclo[3.1.0]hexane;1,2-dimethylcyclohex-1-en-3,5-diyne;1,2,2,3,3,4,4,5,6,6,7,7-dodecamethylbicyclo[3.2.0]heptane;1,2,2,3,3,4,5,5,6,6,7,7-dodecamethylbicyclo[2.2.1]heptane;1,2,3,4,5,5,6,6,7,7,8,8-dodecamethylbicyclo[2.2.2]oct-2-ene;1,2,3,4,4,5,6,6-octamethylbicyclo[3.1.0]hex-2-ene;1,2,2,3,3,4,5,5,6,6,7,7,8,8-tetradecamethylbicyclo[2.2.2]octane
CID 157252003
(1S,8S)-1,8,10,10,11,12-hexamethyltricyclo[6.2.2.02,7]dodeca-2,4,6,11-tetraen-9-one
CID 98141635

Frequently Asked Questions

What is the IUPAC name of 1,1,2,3,3a,4,5,6,6,6a-decamethylpentalene?
The IUPAC name of 1,1,2,3,3a,4,5,6,6,6a-decamethylpentalene (CID 58944182) is 1,1,2,3,3a,4,5,6,6,6a-decamethylpentalene.
What is the SMILES notation for 1,1,2,3,3a,4,5,6,6,6a-decamethylpentalene?
The canonical SMILES for 1,1,2,3,3a,4,5,6,6,6a-decamethylpentalene is CC1=C(C)C2(C)C(C)=C(C)C(C)(C)C2(C)C1(C)C.
What is the InChIKey of 1,1,2,3,3a,4,5,6,6,6a-decamethylpentalene?
The InChIKey is JTSMXXHWMODAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30/c1-11-13(3)17(9)14(4)12(2)16(7,8)18(17,10)15(11,5)6/h1-10H3.
What are the key properties of 1,1,2,3,3a,4,5,6,6,6a-decamethylpentalene?
1,1,2,3,3a,4,5,6,6,6a-decamethylpentalene has a molecular weight of 246.44 g/mol, XLogP of 5.75, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,3,3a,4,5,6,6,6a-decamethylpentalene is sourced from PubChem (CID 58944182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).