2-[2-[4-(3-methylbutan-2-yl)cyclohexen-1-yl]ethyl]-1,3-dioxole

C16H26O2 — CID 155664153

IUPAC2-[2-[4-(3-methylbutan-2-yl)cyclohexen-1-yl]ethyl]-1,3-dioxole
SMILESCC(C)C(C)C1CC=C(CCC2OC=CO2)CC1
InChIInChI=1S/C16H26O2/c1-12(2)13(3)15-7-4-14(5-8-15)6-9-16-17-10-11-18-16/h4,10-13,15-16H,5-9H2,1-3H3
InChIKeySUDXFOCTCSRBKV-UHFFFAOYSA-N
MW250.38 g/mol
LogP4.63
Rot. Bonds5

About 2-[2-[4-(3-methylbutan-2-yl)cyclohexen-1-yl]ethyl]-1,3-dioxole

2-[2-[4-(3-methylbutan-2-yl)cyclohexen-1-yl]ethyl]-1,3-dioxole (PubChem CID 155664153) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is 2-[2-[4-(3-methylbutan-2-yl)cyclohexen-1-yl]ethyl]-1,3-dioxole.

Molecular Properties

Compound Name2-[2-[4-(3-methylbutan-2-yl)cyclohexen-1-yl]ethyl]-1,3-dioxole
PubChem CID155664153
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name2-[2-[4-(3-methylbutan-2-yl)cyclohexen-1-yl]ethyl]-1,3-dioxole
SMILESCC(C)C(C)C1CC=C(CCC2OC=CO2)CC1
InChIInChI=1S/C16H26O2/c1-12(2)13(3)15-7-4-14(5-8-15)6-9-16-17-10-11-18-16/h4,10-13,15-16H,5-9H2,1-3H3
InChIKeySUDXFOCTCSRBKV-UHFFFAOYSA-N
XLogP4.63
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 ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(3-methylbutan-2-yl)cyclohexen-1-yl]ethyl]-1,3-dioxole?
The IUPAC name of 2-[2-[4-(3-methylbutan-2-yl)cyclohexen-1-yl]ethyl]-1,3-dioxole (CID 155664153) is 2-[2-[4-(3-methylbutan-2-yl)cyclohexen-1-yl]ethyl]-1,3-dioxole.
What is the SMILES notation for 2-[2-[4-(3-methylbutan-2-yl)cyclohexen-1-yl]ethyl]-1,3-dioxole?
The canonical SMILES for 2-[2-[4-(3-methylbutan-2-yl)cyclohexen-1-yl]ethyl]-1,3-dioxole is CC(C)C(C)C1CC=C(CCC2OC=CO2)CC1.
What is the InChIKey of 2-[2-[4-(3-methylbutan-2-yl)cyclohexen-1-yl]ethyl]-1,3-dioxole?
The InChIKey is SUDXFOCTCSRBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2/c1-12(2)13(3)15-7-4-14(5-8-15)6-9-16-17-10-11-18-16/h4,10-13,15-16H,5-9H2,1-3H3.
What are the key properties of 2-[2-[4-(3-methylbutan-2-yl)cyclohexen-1-yl]ethyl]-1,3-dioxole?
2-[2-[4-(3-methylbutan-2-yl)cyclohexen-1-yl]ethyl]-1,3-dioxole has a molecular weight of 250.38 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(3-methylbutan-2-yl)cyclohexen-1-yl]ethyl]-1,3-dioxole is sourced from PubChem (CID 155664153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).