9-[(3E)-3-ethylidene-2,5,6-trimethylheptyl]-8-methyltricyclo[6.2.0.02,4]decane

C23H39- — CID 91508592

IUPAC9-[(3E)-3-ethylidene-2,5,6-trimethylheptyl]-8-methyltricyclo[6.2.0.02,4]decane
SMILESC/C=C(\CC(C)[C-](C)C)C(C)CC1CC2C3CC3CCCC12C
InChIInChI=1S/C23H39/c1-7-18(11-16(4)15(2)3)17(5)12-20-14-22-21-13-19(21)9-8-10-23(20,22)6/h7,16-17,19-22H,8-14H2,1-6H3/q-1/b18-7+
InChIKeyXWQADNGHGJTWKH-CNHKJKLMSA-N
MW315.57 g/mol
LogP7.06
Rot. Bonds6

About 9-[(3E)-3-ethylidene-2,5,6-trimethylheptyl]-8-methyltricyclo[6.2.0.02,4]decane

9-[(3E)-3-ethylidene-2,5,6-trimethylheptyl]-8-methyltricyclo[6.2.0.02,4]decane (PubChem CID 91508592) has the molecular formula C23H39- and a molecular weight of 315.57 g/mol. Its IUPAC name is 9-[(3E)-3-ethylidene-2,5,6-trimethylheptyl]-8-methyltricyclo[6.2.0.02,4]decane.

Molecular Properties

Compound Name9-[(3E)-3-ethylidene-2,5,6-trimethylheptyl]-8-methyltricyclo[6.2.0.02,4]decane
PubChem CID91508592
Molecular FormulaC23H39-
Molecular Weight315.57 g/mol
Exact Mass315.31
IUPAC Name9-[(3E)-3-ethylidene-2,5,6-trimethylheptyl]-8-methyltricyclo[6.2.0.02,4]decane
SMILESC/C=C(\CC(C)[C-](C)C)C(C)CC1CC2C3CC3CCCC12C
InChIInChI=1S/C23H39/c1-7-18(11-16(4)15(2)3)17(5)12-20-14-22-21-13-19(21)9-8-10-23(20,22)6/h7,16-17,19-22H,8-14H2,1-6H3/q-1/b18-7+
InChIKeyXWQADNGHGJTWKH-CNHKJKLMSA-N
XLogP7.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.57
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[(3E)-3-ethylidene-2,5,6-trimethylheptyl]-8-methyltricyclo[6.2.0.02,4]decane?
The IUPAC name of 9-[(3E)-3-ethylidene-2,5,6-trimethylheptyl]-8-methyltricyclo[6.2.0.02,4]decane (CID 91508592) is 9-[(3E)-3-ethylidene-2,5,6-trimethylheptyl]-8-methyltricyclo[6.2.0.02,4]decane.
What is the SMILES notation for 9-[(3E)-3-ethylidene-2,5,6-trimethylheptyl]-8-methyltricyclo[6.2.0.02,4]decane?
The canonical SMILES for 9-[(3E)-3-ethylidene-2,5,6-trimethylheptyl]-8-methyltricyclo[6.2.0.02,4]decane is C/C=C(\CC(C)[C-](C)C)C(C)CC1CC2C3CC3CCCC12C.
What is the InChIKey of 9-[(3E)-3-ethylidene-2,5,6-trimethylheptyl]-8-methyltricyclo[6.2.0.02,4]decane?
The InChIKey is XWQADNGHGJTWKH-CNHKJKLMSA-N. The full InChI is InChI=1S/C23H39/c1-7-18(11-16(4)15(2)3)17(5)12-20-14-22-21-13-19(21)9-8-10-23(20,22)6/h7,16-17,19-22H,8-14H2,1-6H3/q-1/b18-7+.
What are the key properties of 9-[(3E)-3-ethylidene-2,5,6-trimethylheptyl]-8-methyltricyclo[6.2.0.02,4]decane?
9-[(3E)-3-ethylidene-2,5,6-trimethylheptyl]-8-methyltricyclo[6.2.0.02,4]decane has a molecular weight of 315.57 g/mol, XLogP of 7.06, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3E)-3-ethylidene-2,5,6-trimethylheptyl]-8-methyltricyclo[6.2.0.02,4]decane is sourced from PubChem (CID 91508592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).