1,2,3,4,4,5,5,6,7,8,9,10,11,12,13,14-hexadecamethylhexacyclo[6.6.0.02,7.03,6.09,14.010,13]tetradecane

C30H50 — CID 123795452

IUPAC1,2,3,4,4,5,5,6,7,8,9,10,11,12,13,14-hexadecamethylhexacyclo[6.6.0.02,7.03,6.09,14.010,13]tetradecane
SMILESCC1C(C)C2(C)C1(C)C1(C)C2(C)C2(C)C3(C)C4(C)C(C)(C)C(C)(C)C4(C)C3(C)C12C
InChIInChI=1S/C30H50/c1-17-18(2)22(8)21(17,7)25(11)26(22,12)30(16)28(14)24(10)20(5,6)19(3,4)23(24,9)27(28,13)29(25,30)15/h17-18H,1-16H3
InChIKeyBKBKPCVOACUKAK-UHFFFAOYSA-N
MW410.73 g/mol
LogP8.46
Rot. Bonds

About 1,2,3,4,4,5,5,6,7,8,9,10,11,12,13,14-hexadecamethylhexacyclo[6.6.0.02,7.03,6.09,14.010,13]tetradecane

1,2,3,4,4,5,5,6,7,8,9,10,11,12,13,14-hexadecamethylhexacyclo[6.6.0.02,7.03,6.09,14.010,13]tetradecane (PubChem CID 123795452) has the molecular formula C30H50 and a molecular weight of 410.73 g/mol. Its IUPAC name is 1,2,3,4,4,5,5,6,7,8,9,10,11,12,13,14-hexadecamethylhexacyclo[6.6.0.02,7.03,6.09,14.010,13]tetradecane.

Molecular Properties

Compound Name1,2,3,4,4,5,5,6,7,8,9,10,11,12,13,14-hexadecamethylhexacyclo[6.6.0.02,7.03,6.09,14.010,13]tetradecane
PubChem CID123795452
Molecular FormulaC30H50
Molecular Weight410.73 g/mol
Exact Mass410.39
IUPAC Name1,2,3,4,4,5,5,6,7,8,9,10,11,12,13,14-hexadecamethylhexacyclo[6.6.0.02,7.03,6.09,14.010,13]tetradecane
SMILESCC1C(C)C2(C)C1(C)C1(C)C2(C)C2(C)C3(C)C4(C)C(C)(C)C(C)(C)C4(C)C3(C)C12C
InChIInChI=1S/C30H50/c1-17-18(2)22(8)21(17,7)25(11)26(22,12)30(16)28(14)24(10)20(5,6)19(3,4)23(24,9)27(28,13)29(25,30)15/h17-18H,1-16H3
InChIKeyBKBKPCVOACUKAK-UHFFFAOYSA-N
XLogP8.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.73
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

Analyze 1,2,3,4,4,5,5,6,7,8,9,10,11,12,13,14-hexadecamethylhexacyclo[6.6.0.02,7.03,6.09,14.010,13]tetradecane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,4,5,5,6,7,8,9,10,11,12,13,14-hexadecamethylhexacyclo[6.6.0.02,7.03,6.09,14.010,13]tetradecane?
The IUPAC name of 1,2,3,4,4,5,5,6,7,8,9,10,11,12,13,14-hexadecamethylhexacyclo[6.6.0.02,7.03,6.09,14.010,13]tetradecane (CID 123795452) is 1,2,3,4,4,5,5,6,7,8,9,10,11,12,13,14-hexadecamethylhexacyclo[6.6.0.02,7.03,6.09,14.010,13]tetradecane.
What is the SMILES notation for 1,2,3,4,4,5,5,6,7,8,9,10,11,12,13,14-hexadecamethylhexacyclo[6.6.0.02,7.03,6.09,14.010,13]tetradecane?
The canonical SMILES for 1,2,3,4,4,5,5,6,7,8,9,10,11,12,13,14-hexadecamethylhexacyclo[6.6.0.02,7.03,6.09,14.010,13]tetradecane is CC1C(C)C2(C)C1(C)C1(C)C2(C)C2(C)C3(C)C4(C)C(C)(C)C(C)(C)C4(C)C3(C)C12C.
What is the InChIKey of 1,2,3,4,4,5,5,6,7,8,9,10,11,12,13,14-hexadecamethylhexacyclo[6.6.0.02,7.03,6.09,14.010,13]tetradecane?
The InChIKey is BKBKPCVOACUKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50/c1-17-18(2)22(8)21(17,7)25(11)26(22,12)30(16)28(14)24(10)20(5,6)19(3,4)23(24,9)27(28,13)29(25,30)15/h17-18H,1-16H3.
What are the key properties of 1,2,3,4,4,5,5,6,7,8,9,10,11,12,13,14-hexadecamethylhexacyclo[6.6.0.02,7.03,6.09,14.010,13]tetradecane?
1,2,3,4,4,5,5,6,7,8,9,10,11,12,13,14-hexadecamethylhexacyclo[6.6.0.02,7.03,6.09,14.010,13]tetradecane has a molecular weight of 410.73 g/mol, XLogP of 8.46, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,4,5,5,6,7,8,9,10,11,12,13,14-hexadecamethylhexacyclo[6.6.0.02,7.03,6.09,14.010,13]tetradecane is sourced from PubChem (CID 123795452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).