(1S,3aS,7aR)-1-ethenyl-7a-methyl-5-propan-2-ylidene-1,3,3a,4-tetrahydro-2-benzofuran

C14H20O — CID 15385843

IUPAC(1S,3aS,7aR)-1-ethenyl-7a-methyl-5-propan-2-ylidene-1,3,3a,4-tetrahydro-2-benzofuran
SMILESC=C[C@@H]1OC[C@H]2CC(=C(C)C)C=C[C@]21C
InChIInChI=1S/C14H20O/c1-5-13-14(4)7-6-11(10(2)3)8-12(14)9-15-13/h5-7,12-13H,1,8-9H2,2-4H3/t12-,13+,14-/m1/s1
InChIKeyXKAOIMPCAIKCOE-HZSPNIEDSA-N
MW204.31 g/mol
LogP3.49
Rot. Bonds1

About (1S,3aS,7aR)-1-ethenyl-7a-methyl-5-propan-2-ylidene-1,3,3a,4-tetrahydro-2-benzofuran

(1S,3aS,7aR)-1-ethenyl-7a-methyl-5-propan-2-ylidene-1,3,3a,4-tetrahydro-2-benzofuran (PubChem CID 15385843) has the molecular formula C14H20O and a molecular weight of 204.31 g/mol. Its IUPAC name is (1S,3aS,7aR)-1-ethenyl-7a-methyl-5-propan-2-ylidene-1,3,3a,4-tetrahydro-2-benzofuran.

Molecular Properties

Compound Name(1S,3aS,7aR)-1-ethenyl-7a-methyl-5-propan-2-ylidene-1,3,3a,4-tetrahydro-2-benzofuran
PubChem CID15385843
Molecular FormulaC14H20O
Molecular Weight204.31 g/mol
Exact Mass204.15
IUPAC Name(1S,3aS,7aR)-1-ethenyl-7a-methyl-5-propan-2-ylidene-1,3,3a,4-tetrahydro-2-benzofuran
SMILESC=C[C@@H]1OC[C@H]2CC(=C(C)C)C=C[C@]21C
InChIInChI=1S/C14H20O/c1-5-13-14(4)7-6-11(10(2)3)8-12(14)9-15-13/h5-7,12-13H,1,8-9H2,2-4H3/t12-,13+,14-/m1/s1
InChIKeyXKAOIMPCAIKCOE-HZSPNIEDSA-N
XLogP3.49
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.31
LogP ≤ 53.49
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 (1S,3aS,7aR)-1-ethenyl-7a-methyl-5-propan-2-ylidene-1,3,3a,4-tetrahydro-2-benzofuran?
The IUPAC name of (1S,3aS,7aR)-1-ethenyl-7a-methyl-5-propan-2-ylidene-1,3,3a,4-tetrahydro-2-benzofuran (CID 15385843) is (1S,3aS,7aR)-1-ethenyl-7a-methyl-5-propan-2-ylidene-1,3,3a,4-tetrahydro-2-benzofuran.
What is the SMILES notation for (1S,3aS,7aR)-1-ethenyl-7a-methyl-5-propan-2-ylidene-1,3,3a,4-tetrahydro-2-benzofuran?
The canonical SMILES for (1S,3aS,7aR)-1-ethenyl-7a-methyl-5-propan-2-ylidene-1,3,3a,4-tetrahydro-2-benzofuran is C=C[C@@H]1OC[C@H]2CC(=C(C)C)C=C[C@]21C.
What is the InChIKey of (1S,3aS,7aR)-1-ethenyl-7a-methyl-5-propan-2-ylidene-1,3,3a,4-tetrahydro-2-benzofuran?
The InChIKey is XKAOIMPCAIKCOE-HZSPNIEDSA-N. The full InChI is InChI=1S/C14H20O/c1-5-13-14(4)7-6-11(10(2)3)8-12(14)9-15-13/h5-7,12-13H,1,8-9H2,2-4H3/t12-,13+,14-/m1/s1.
What are the key properties of (1S,3aS,7aR)-1-ethenyl-7a-methyl-5-propan-2-ylidene-1,3,3a,4-tetrahydro-2-benzofuran?
(1S,3aS,7aR)-1-ethenyl-7a-methyl-5-propan-2-ylidene-1,3,3a,4-tetrahydro-2-benzofuran has a molecular weight of 204.31 g/mol, XLogP of 3.49, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,7aR)-1-ethenyl-7a-methyl-5-propan-2-ylidene-1,3,3a,4-tetrahydro-2-benzofuran is sourced from PubChem (CID 15385843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).