1-(5,6-dimethylheptyl)-2-prop-1-en-2-ylspiro[2.3]hexane

C18H32 — CID 123461498

IUPAC1-(5,6-dimethylheptyl)-2-prop-1-en-2-ylspiro[2.3]hexane
SMILESC=C(C)C1C(CCCCC(C)C(C)C)C12CCC2
InChIInChI=1S/C18H32/c1-13(2)15(5)9-6-7-10-16-17(14(3)4)18(16)11-8-12-18/h13,15-17H,3,6-12H2,1-2,4-5H3
InChIKeyCSUUEODPMVOQPE-UHFFFAOYSA-N
MW248.45 g/mol
LogP5.83
Rot. Bonds7

About 1-(5,6-dimethylheptyl)-2-prop-1-en-2-ylspiro[2.3]hexane

1-(5,6-dimethylheptyl)-2-prop-1-en-2-ylspiro[2.3]hexane (PubChem CID 123461498) has the molecular formula C18H32 and a molecular weight of 248.45 g/mol. Its IUPAC name is 1-(5,6-dimethylheptyl)-2-prop-1-en-2-ylspiro[2.3]hexane.

Molecular Properties

Compound Name1-(5,6-dimethylheptyl)-2-prop-1-en-2-ylspiro[2.3]hexane
PubChem CID123461498
Molecular FormulaC18H32
Molecular Weight248.45 g/mol
Exact Mass248.25
IUPAC Name1-(5,6-dimethylheptyl)-2-prop-1-en-2-ylspiro[2.3]hexane
SMILESC=C(C)C1C(CCCCC(C)C(C)C)C12CCC2
InChIInChI=1S/C18H32/c1-13(2)15(5)9-6-7-10-16-17(14(3)4)18(16)11-8-12-18/h13,15-17H,3,6-12H2,1-2,4-5H3
InChIKeyCSUUEODPMVOQPE-UHFFFAOYSA-N
XLogP5.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500248.45
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dimethylheptyl)-2-prop-1-en-2-ylspiro[2.3]hexane?
The IUPAC name of 1-(5,6-dimethylheptyl)-2-prop-1-en-2-ylspiro[2.3]hexane (CID 123461498) is 1-(5,6-dimethylheptyl)-2-prop-1-en-2-ylspiro[2.3]hexane.
What is the SMILES notation for 1-(5,6-dimethylheptyl)-2-prop-1-en-2-ylspiro[2.3]hexane?
The canonical SMILES for 1-(5,6-dimethylheptyl)-2-prop-1-en-2-ylspiro[2.3]hexane is C=C(C)C1C(CCCCC(C)C(C)C)C12CCC2.
What is the InChIKey of 1-(5,6-dimethylheptyl)-2-prop-1-en-2-ylspiro[2.3]hexane?
The InChIKey is CSUUEODPMVOQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32/c1-13(2)15(5)9-6-7-10-16-17(14(3)4)18(16)11-8-12-18/h13,15-17H,3,6-12H2,1-2,4-5H3.
What are the key properties of 1-(5,6-dimethylheptyl)-2-prop-1-en-2-ylspiro[2.3]hexane?
1-(5,6-dimethylheptyl)-2-prop-1-en-2-ylspiro[2.3]hexane has a molecular weight of 248.45 g/mol, XLogP of 5.83, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-dimethylheptyl)-2-prop-1-en-2-ylspiro[2.3]hexane is sourced from PubChem (CID 123461498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).