4-(4,5-dimethylhex-1-enyl)-6-ethyl-3,10-dimethyl-3-pent-2-enyl-10-propan-2-ylcyclododecyne

C32H56 — CID 91232409

IUPAC4-(4,5-dimethylhex-1-enyl)-6-ethyl-3,10-dimethyl-3-pent-2-enyl-10-propan-2-ylcyclododecyne
SMILESCCC=CCC1(C)C#CCCC(C)(C(C)C)CCCC(CC)CC1C=CCC(C)C(C)C
InChIInChI=1S/C32H56/c1-10-12-13-22-32(9)23-15-14-21-31(8,27(5)6)24-17-19-29(11-2)25-30(32)20-16-18-28(7)26(3)4/h12-13,16,20,26-30H,10-11,14,17-19,21-22,24-25H2,1-9H3
InChIKeyMOKWHNMVWKQWSU-UHFFFAOYSA-N
MW440.80 g/mol
LogP10.25
Rot. Bonds9

About 4-(4,5-dimethylhex-1-enyl)-6-ethyl-3,10-dimethyl-3-pent-2-enyl-10-propan-2-ylcyclododecyne

4-(4,5-dimethylhex-1-enyl)-6-ethyl-3,10-dimethyl-3-pent-2-enyl-10-propan-2-ylcyclododecyne (PubChem CID 91232409) has the molecular formula C32H56 and a molecular weight of 440.80 g/mol. Its IUPAC name is 4-(4,5-dimethylhex-1-enyl)-6-ethyl-3,10-dimethyl-3-pent-2-enyl-10-propan-2-ylcyclododecyne.

Molecular Properties

Compound Name4-(4,5-dimethylhex-1-enyl)-6-ethyl-3,10-dimethyl-3-pent-2-enyl-10-propan-2-ylcyclododecyne
PubChem CID91232409
Molecular FormulaC32H56
Molecular Weight440.80 g/mol
Exact Mass440.44
IUPAC Name4-(4,5-dimethylhex-1-enyl)-6-ethyl-3,10-dimethyl-3-pent-2-enyl-10-propan-2-ylcyclododecyne
SMILESCCC=CCC1(C)C#CCCC(C)(C(C)C)CCCC(CC)CC1C=CCC(C)C(C)C
InChIInChI=1S/C32H56/c1-10-12-13-22-32(9)23-15-14-21-31(8,27(5)6)24-17-19-29(11-2)25-30(32)20-16-18-28(7)26(3)4/h12-13,16,20,26-30H,10-11,14,17-19,21-22,24-25H2,1-9H3
InChIKeyMOKWHNMVWKQWSU-UHFFFAOYSA-N
XLogP10.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.80
LogP ≤ 510.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 4-(4,5-dimethylhex-1-enyl)-6-ethyl-3,10-dimethyl-3-pent-2-enyl-10-propan-2-ylcyclododecyne with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(4,5-dimethylhex-1-enyl)-6-ethyl-3,10-dimethyl-3-pent-2-enyl-10-propan-2-ylcyclododecyne?
The IUPAC name of 4-(4,5-dimethylhex-1-enyl)-6-ethyl-3,10-dimethyl-3-pent-2-enyl-10-propan-2-ylcyclododecyne (CID 91232409) is 4-(4,5-dimethylhex-1-enyl)-6-ethyl-3,10-dimethyl-3-pent-2-enyl-10-propan-2-ylcyclododecyne.
What is the SMILES notation for 4-(4,5-dimethylhex-1-enyl)-6-ethyl-3,10-dimethyl-3-pent-2-enyl-10-propan-2-ylcyclododecyne?
The canonical SMILES for 4-(4,5-dimethylhex-1-enyl)-6-ethyl-3,10-dimethyl-3-pent-2-enyl-10-propan-2-ylcyclododecyne is CCC=CCC1(C)C#CCCC(C)(C(C)C)CCCC(CC)CC1C=CCC(C)C(C)C.
What is the InChIKey of 4-(4,5-dimethylhex-1-enyl)-6-ethyl-3,10-dimethyl-3-pent-2-enyl-10-propan-2-ylcyclododecyne?
The InChIKey is MOKWHNMVWKQWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H56/c1-10-12-13-22-32(9)23-15-14-21-31(8,27(5)6)24-17-19-29(11-2)25-30(32)20-16-18-28(7)26(3)4/h12-13,16,20,26-30H,10-11,14,17-19,21-22,24-25H2,1-9H3.
What are the key properties of 4-(4,5-dimethylhex-1-enyl)-6-ethyl-3,10-dimethyl-3-pent-2-enyl-10-propan-2-ylcyclododecyne?
4-(4,5-dimethylhex-1-enyl)-6-ethyl-3,10-dimethyl-3-pent-2-enyl-10-propan-2-ylcyclododecyne has a molecular weight of 440.80 g/mol, XLogP of 10.25, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5-dimethylhex-1-enyl)-6-ethyl-3,10-dimethyl-3-pent-2-enyl-10-propan-2-ylcyclododecyne is sourced from PubChem (CID 91232409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).