3,5,5,6,6-pentamethyl-1-[(E)-prop-1-enyl]-1,2,3,3a,4,6a-hexahydropentalene;3,8,8,9,9-pentamethyl-5-[(E)-prop-1-enyl]tricyclo[5.2.1.02,6]decane

C34H58 — CID 157196446

IUPAC3,5,5,6,6-pentamethyl-1-[(E)-prop-1-enyl]-1,2,3,3a,4,6a-hexahydropentalene;3,8,8,9,9-pentamethyl-5-[(E)-prop-1-enyl]tricyclo[5.2.1.02,6]decane
SMILESC/C=C/C1CC(C)C2C1C1CC2C(C)(C)C1(C)C.C/C=C/C1CC(C)C2CC(C)(C)C(C)(C)C12
InChIInChI=1S/C18H30.C16H28/c1-7-8-12-9-11(2)15-13-10-14(16(12)15)18(5,6)17(13,3)4;1-7-8-12-9-11(2)13-10-15(3,4)16(5,6)14(12)13/h7-8,11-16H,9-10H2,1-6H3;7-8,11-14H,9-10H2,1-6H3/b2*8-7+
InChIKeyAQHOCMYHRPYKDR-ONYUMSKCSA-N
MW466.84 g/mol
LogP10.06
Rot. Bonds2

About 3,5,5,6,6-pentamethyl-1-[(E)-prop-1-enyl]-1,2,3,3a,4,6a-hexahydropentalene;3,8,8,9,9-pentamethyl-5-[(E)-prop-1-enyl]tricyclo[5.2.1.02,6]decane

3,5,5,6,6-pentamethyl-1-[(E)-prop-1-enyl]-1,2,3,3a,4,6a-hexahydropentalene;3,8,8,9,9-pentamethyl-5-[(E)-prop-1-enyl]tricyclo[5.2.1.02,6]decane (PubChem CID 157196446) has the molecular formula C34H58 and a molecular weight of 466.84 g/mol. Its IUPAC name is 3,5,5,6,6-pentamethyl-1-[(E)-prop-1-enyl]-1,2,3,3a,4,6a-hexahydropentalene;3,8,8,9,9-pentamethyl-5-[(E)-prop-1-enyl]tricyclo[5.2.1.02,6]decane.

Molecular Properties

Compound Name3,5,5,6,6-pentamethyl-1-[(E)-prop-1-enyl]-1,2,3,3a,4,6a-hexahydropentalene;3,8,8,9,9-pentamethyl-5-[(E)-prop-1-enyl]tricyclo[5.2.1.02,6]decane
PubChem CID157196446
Molecular FormulaC34H58
Molecular Weight466.84 g/mol
Exact Mass466.45
IUPAC Name3,5,5,6,6-pentamethyl-1-[(E)-prop-1-enyl]-1,2,3,3a,4,6a-hexahydropentalene;3,8,8,9,9-pentamethyl-5-[(E)-prop-1-enyl]tricyclo[5.2.1.02,6]decane
SMILESC/C=C/C1CC(C)C2C1C1CC2C(C)(C)C1(C)C.C/C=C/C1CC(C)C2CC(C)(C)C(C)(C)C12
InChIInChI=1S/C18H30.C16H28/c1-7-8-12-9-11(2)15-13-10-14(16(12)15)18(5,6)17(13,3)4;1-7-8-12-9-11(2)13-10-15(3,4)16(5,6)14(12)13/h7-8,11-16H,9-10H2,1-6H3;7-8,11-14H,9-10H2,1-6H3/b2*8-7+
InChIKeyAQHOCMYHRPYKDR-ONYUMSKCSA-N
XLogP10.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.84
LogP ≤ 510.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3,5,5,6,6-pentamethyl-1-[(E)-prop-1-enyl]-1,2,3,3a,4,6a-hexahydropentalene;3,8,8,9,9-pentamethyl-5-[(E)-prop-1-enyl]tricyclo[5.2.1.02,6]decane with MolForge

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Related Compounds

1,4,6-trimethyl-3-prop-1-enylcycloheptan-1-amine
CID 123728410
4,4,5,5,9,10-hexamethyltetracyclo[6.2.1.13,6.02,7]dodecane;methane
CID 160997300
trans-(1S,2S)-1,2-bis[(E)-prop-1-enyl]cyclopropane
CID 134897688
4,4,5,5,9,10-hexamethyltetracyclo[6.2.1.13,6.02,7]dodecane;3,8,8,9,9-pentamethyl-5-propyltricyclo[5.2.1.02,6]decane
CID 159252719
1,4-dimethyl-2-[(E)-prop-1-enyl]cyclopentane
CID 20661398
(1S)-1-methyl-7-[(E)-prop-1-enyl]tricyclo[4.2.1.02,4]nonane
CID 163594846
1,3-dimethyl-2-(2-methylcyclopropyl)cyclobutane
CID 91132090
3,5,5-trimethyloxolane-2-carbaldehyde
CID 20674729
1-methyltricyclo[2.1.0.02,5]pentane
CID 86129037
4-methyl-5-prop-1-enylcyclohexene
CID 123539934
4-methyltetracyclo[3.3.0.01,6.02,7]octane
CID 123988822
1,2,4,9-tetramethyltetracyclo[6.1.1.02,7.03,6]decane
CID 123168411

Frequently Asked Questions

What is the IUPAC name of 3,5,5,6,6-pentamethyl-1-[(E)-prop-1-enyl]-1,2,3,3a,4,6a-hexahydropentalene;3,8,8,9,9-pentamethyl-5-[(E)-prop-1-enyl]tricyclo[5.2.1.02,6]decane?
The IUPAC name of 3,5,5,6,6-pentamethyl-1-[(E)-prop-1-enyl]-1,2,3,3a,4,6a-hexahydropentalene;3,8,8,9,9-pentamethyl-5-[(E)-prop-1-enyl]tricyclo[5.2.1.02,6]decane (CID 157196446) is 3,5,5,6,6-pentamethyl-1-[(E)-prop-1-enyl]-1,2,3,3a,4,6a-hexahydropentalene;3,8,8,9,9-pentamethyl-5-[(E)-prop-1-enyl]tricyclo[5.2.1.02,6]decane.
What is the SMILES notation for 3,5,5,6,6-pentamethyl-1-[(E)-prop-1-enyl]-1,2,3,3a,4,6a-hexahydropentalene;3,8,8,9,9-pentamethyl-5-[(E)-prop-1-enyl]tricyclo[5.2.1.02,6]decane?
The canonical SMILES for 3,5,5,6,6-pentamethyl-1-[(E)-prop-1-enyl]-1,2,3,3a,4,6a-hexahydropentalene;3,8,8,9,9-pentamethyl-5-[(E)-prop-1-enyl]tricyclo[5.2.1.02,6]decane is C/C=C/C1CC(C)C2C1C1CC2C(C)(C)C1(C)C.C/C=C/C1CC(C)C2CC(C)(C)C(C)(C)C12.
What is the InChIKey of 3,5,5,6,6-pentamethyl-1-[(E)-prop-1-enyl]-1,2,3,3a,4,6a-hexahydropentalene;3,8,8,9,9-pentamethyl-5-[(E)-prop-1-enyl]tricyclo[5.2.1.02,6]decane?
The InChIKey is AQHOCMYHRPYKDR-ONYUMSKCSA-N. The full InChI is InChI=1S/C18H30.C16H28/c1-7-8-12-9-11(2)15-13-10-14(16(12)15)18(5,6)17(13,3)4;1-7-8-12-9-11(2)13-10-15(3,4)16(5,6)14(12)13/h7-8,11-16H,9-10H2,1-6H3;7-8,11-14H,9-10H2,1-6H3/b2*8-7+.
What are the key properties of 3,5,5,6,6-pentamethyl-1-[(E)-prop-1-enyl]-1,2,3,3a,4,6a-hexahydropentalene;3,8,8,9,9-pentamethyl-5-[(E)-prop-1-enyl]tricyclo[5.2.1.02,6]decane?
3,5,5,6,6-pentamethyl-1-[(E)-prop-1-enyl]-1,2,3,3a,4,6a-hexahydropentalene;3,8,8,9,9-pentamethyl-5-[(E)-prop-1-enyl]tricyclo[5.2.1.02,6]decane has a molecular weight of 466.84 g/mol, XLogP of 10.06, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,5,6,6-pentamethyl-1-[(E)-prop-1-enyl]-1,2,3,3a,4,6a-hexahydropentalene;3,8,8,9,9-pentamethyl-5-[(E)-prop-1-enyl]tricyclo[5.2.1.02,6]decane is sourced from PubChem (CID 157196446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).