6'-hexylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]oct-2-ene]

C16H26O2 — CID 57117571

IUPAC6'-hexylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]oct-2-ene]
SMILESCCCCCCC12CCC=CC1CC21OCCO1
InChIInChI=1S/C16H26O2/c1-2-3-4-6-9-15-10-7-5-8-14(15)13-16(15)17-11-12-18-16/h5,8,14H,2-4,6-7,9-13H2,1H3
InChIKeyRIYMEVMOZZCYMY-UHFFFAOYSA-N
MW250.38 g/mol
LogP4.06
Rot. Bonds5

About 6'-hexylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]oct-2-ene]

6'-hexylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]oct-2-ene] (PubChem CID 57117571) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is 6'-hexylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]oct-2-ene].

Molecular Properties

Compound Name6'-hexylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]oct-2-ene]
PubChem CID57117571
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name6'-hexylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]oct-2-ene]
SMILESCCCCCCC12CCC=CC1CC21OCCO1
InChIInChI=1S/C16H26O2/c1-2-3-4-6-9-15-10-7-5-8-14(15)13-16(15)17-11-12-18-16/h5,8,14H,2-4,6-7,9-13H2,1H3
InChIKeyRIYMEVMOZZCYMY-UHFFFAOYSA-N
XLogP4.06
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 6'-hexylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]oct-2-ene]?
The IUPAC name of 6'-hexylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]oct-2-ene] (CID 57117571) is 6'-hexylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]oct-2-ene].
What is the SMILES notation for 6'-hexylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]oct-2-ene]?
The canonical SMILES for 6'-hexylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]oct-2-ene] is CCCCCCC12CCC=CC1CC21OCCO1.
What is the InChIKey of 6'-hexylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]oct-2-ene]?
The InChIKey is RIYMEVMOZZCYMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2/c1-2-3-4-6-9-15-10-7-5-8-14(15)13-16(15)17-11-12-18-16/h5,8,14H,2-4,6-7,9-13H2,1H3.
What are the key properties of 6'-hexylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]oct-2-ene]?
6'-hexylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]oct-2-ene] has a molecular weight of 250.38 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6'-hexylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]oct-2-ene] is sourced from PubChem (CID 57117571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).