(4aS)-3,8a-dimethyl-2,5-dimethylidene-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran

C16H20O — CID 122676921

IUPAC(4aS)-3,8a-dimethyl-2,5-dimethylidene-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran
SMILESC=C1CCCC2(C)C=c3oc(=C)c(C)c3C[C@@H]12
InChIInChI=1S/C16H20O/c1-10-6-5-7-16(4)9-15-13(8-14(10)16)11(2)12(3)17-15/h9,14H,1,3,5-8H2,2,4H3/t14-,16?/m0/s1
InChIKeyTZXJYVJZSPDCOH-LBAUFKAWSA-N
MW228.33 g/mol
LogP2.70
Rot. Bonds

About (4aS)-3,8a-dimethyl-2,5-dimethylidene-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran

(4aS)-3,8a-dimethyl-2,5-dimethylidene-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran (PubChem CID 122676921) has the molecular formula C16H20O and a molecular weight of 228.33 g/mol. Its IUPAC name is (4aS)-3,8a-dimethyl-2,5-dimethylidene-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran.

Molecular Properties

Compound Name(4aS)-3,8a-dimethyl-2,5-dimethylidene-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran
PubChem CID122676921
Molecular FormulaC16H20O
Molecular Weight228.33 g/mol
Exact Mass228.15
IUPAC Name(4aS)-3,8a-dimethyl-2,5-dimethylidene-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran
SMILESC=C1CCCC2(C)C=c3oc(=C)c(C)c3C[C@@H]12
InChIInChI=1S/C16H20O/c1-10-6-5-7-16(4)9-15-13(8-14(10)16)11(2)12(3)17-15/h9,14H,1,3,5-8H2,2,4H3/t14-,16?/m0/s1
InChIKeyTZXJYVJZSPDCOH-LBAUFKAWSA-N
XLogP2.70
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 52.70
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 (4aS)-3,8a-dimethyl-2,5-dimethylidene-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran?
The IUPAC name of (4aS)-3,8a-dimethyl-2,5-dimethylidene-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran (CID 122676921) is (4aS)-3,8a-dimethyl-2,5-dimethylidene-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran.
What is the SMILES notation for (4aS)-3,8a-dimethyl-2,5-dimethylidene-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran?
The canonical SMILES for (4aS)-3,8a-dimethyl-2,5-dimethylidene-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran is C=C1CCCC2(C)C=c3oc(=C)c(C)c3C[C@@H]12.
What is the InChIKey of (4aS)-3,8a-dimethyl-2,5-dimethylidene-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran?
The InChIKey is TZXJYVJZSPDCOH-LBAUFKAWSA-N. The full InChI is InChI=1S/C16H20O/c1-10-6-5-7-16(4)9-15-13(8-14(10)16)11(2)12(3)17-15/h9,14H,1,3,5-8H2,2,4H3/t14-,16?/m0/s1.
What are the key properties of (4aS)-3,8a-dimethyl-2,5-dimethylidene-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran?
(4aS)-3,8a-dimethyl-2,5-dimethylidene-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran has a molecular weight of 228.33 g/mol, XLogP of 2.70, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-3,8a-dimethyl-2,5-dimethylidene-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran is sourced from PubChem (CID 122676921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).