2,2-dimethyl-5-propan-2-yl-3-prop-1-en-2-yl-3H-furan

C12H20O — CID 538887

IUPAC2,2-dimethyl-5-propan-2-yl-3-prop-1-en-2-yl-3H-furan
SMILESC=C(C)C1C=C(C(C)C)OC1(C)C
InChIInChI=1S/C12H20O/c1-8(2)10-7-11(9(3)4)13-12(10,5)6/h7,9-10H,1H2,2-6H3
InChIKeyCEVFJVPRWVJAGD-UHFFFAOYSA-N
MW180.29 g/mol
LogP3.53
Rot. Bonds2

About 2,2-dimethyl-5-propan-2-yl-3-prop-1-en-2-yl-3H-furan

2,2-dimethyl-5-propan-2-yl-3-prop-1-en-2-yl-3H-furan (PubChem CID 538887) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is 2,2-dimethyl-5-propan-2-yl-3-prop-1-en-2-yl-3H-furan.

Molecular Properties

Compound Name2,2-dimethyl-5-propan-2-yl-3-prop-1-en-2-yl-3H-furan
PubChem CID538887
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name2,2-dimethyl-5-propan-2-yl-3-prop-1-en-2-yl-3H-furan
SMILESC=C(C)C1C=C(C(C)C)OC1(C)C
InChIInChI=1S/C12H20O/c1-8(2)10-7-11(9(3)4)13-12(10,5)6/h7,9-10H,1H2,2-6H3
InChIKeyCEVFJVPRWVJAGD-UHFFFAOYSA-N
XLogP3.53
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-dimethyl-5-propan-2-yl-3-prop-1-en-2-yl-3H-furan?
The IUPAC name of 2,2-dimethyl-5-propan-2-yl-3-prop-1-en-2-yl-3H-furan (CID 538887) is 2,2-dimethyl-5-propan-2-yl-3-prop-1-en-2-yl-3H-furan.
What is the SMILES notation for 2,2-dimethyl-5-propan-2-yl-3-prop-1-en-2-yl-3H-furan?
The canonical SMILES for 2,2-dimethyl-5-propan-2-yl-3-prop-1-en-2-yl-3H-furan is C=C(C)C1C=C(C(C)C)OC1(C)C.
What is the InChIKey of 2,2-dimethyl-5-propan-2-yl-3-prop-1-en-2-yl-3H-furan?
The InChIKey is CEVFJVPRWVJAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O/c1-8(2)10-7-11(9(3)4)13-12(10,5)6/h7,9-10H,1H2,2-6H3.
What are the key properties of 2,2-dimethyl-5-propan-2-yl-3-prop-1-en-2-yl-3H-furan?
2,2-dimethyl-5-propan-2-yl-3-prop-1-en-2-yl-3H-furan has a molecular weight of 180.29 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-propan-2-yl-3-prop-1-en-2-yl-3H-furan is sourced from PubChem (CID 538887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).