4-tert-butyl-10-[(1E,4E)-2,3,3-trimethyl-4-[(Z)-prop-1-enyl]hepta-1,4-dienyl]-9-oxatricyclo[6.1.1.02,7]dec-3-ene

C26H40O — CID 130468712

IUPAC4-tert-butyl-10-[(1E,4E)-2,3,3-trimethyl-4-[(Z)-prop-1-enyl]hepta-1,4-dienyl]-9-oxatricyclo[6.1.1.02,7]dec-3-ene
SMILESC/C=C\C(=C/CC)C(C)(C)/C(C)=C/C1C2OC1C1CCC(C(C)(C)C)=CC12
InChIInChI=1S/C26H40O/c1-9-11-18(12-10-2)26(7,8)17(3)15-22-23-20-14-13-19(25(4,5)6)16-21(20)24(22)27-23/h9,11-12,15-16,20-24H,10,13-14H2,1-8H3/b11-9-,17-15+,18-12+
InChIKeyDLNADMYWFNZPTR-SIBACAMPSA-N
MW368.61 g/mol
LogP7.27
Rot. Bonds5

About 4-tert-butyl-10-[(1E,4E)-2,3,3-trimethyl-4-[(Z)-prop-1-enyl]hepta-1,4-dienyl]-9-oxatricyclo[6.1.1.02,7]dec-3-ene

4-tert-butyl-10-[(1E,4E)-2,3,3-trimethyl-4-[(Z)-prop-1-enyl]hepta-1,4-dienyl]-9-oxatricyclo[6.1.1.02,7]dec-3-ene (PubChem CID 130468712) has the molecular formula C26H40O and a molecular weight of 368.61 g/mol. Its IUPAC name is 4-tert-butyl-10-[(1E,4E)-2,3,3-trimethyl-4-[(Z)-prop-1-enyl]hepta-1,4-dienyl]-9-oxatricyclo[6.1.1.02,7]dec-3-ene.

Molecular Properties

Compound Name4-tert-butyl-10-[(1E,4E)-2,3,3-trimethyl-4-[(Z)-prop-1-enyl]hepta-1,4-dienyl]-9-oxatricyclo[6.1.1.02,7]dec-3-ene
PubChem CID130468712
Molecular FormulaC26H40O
Molecular Weight368.61 g/mol
Exact Mass368.31
IUPAC Name4-tert-butyl-10-[(1E,4E)-2,3,3-trimethyl-4-[(Z)-prop-1-enyl]hepta-1,4-dienyl]-9-oxatricyclo[6.1.1.02,7]dec-3-ene
SMILESC/C=C\C(=C/CC)C(C)(C)/C(C)=C/C1C2OC1C1CCC(C(C)(C)C)=CC12
InChIInChI=1S/C26H40O/c1-9-11-18(12-10-2)26(7,8)17(3)15-22-23-20-14-13-19(25(4,5)6)16-21(20)24(22)27-23/h9,11-12,15-16,20-24H,10,13-14H2,1-8H3/b11-9-,17-15+,18-12+
InChIKeyDLNADMYWFNZPTR-SIBACAMPSA-N
XLogP7.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.61
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-10-[(1E,4E)-2,3,3-trimethyl-4-[(Z)-prop-1-enyl]hepta-1,4-dienyl]-9-oxatricyclo[6.1.1.02,7]dec-3-ene?
The IUPAC name of 4-tert-butyl-10-[(1E,4E)-2,3,3-trimethyl-4-[(Z)-prop-1-enyl]hepta-1,4-dienyl]-9-oxatricyclo[6.1.1.02,7]dec-3-ene (CID 130468712) is 4-tert-butyl-10-[(1E,4E)-2,3,3-trimethyl-4-[(Z)-prop-1-enyl]hepta-1,4-dienyl]-9-oxatricyclo[6.1.1.02,7]dec-3-ene.
What is the SMILES notation for 4-tert-butyl-10-[(1E,4E)-2,3,3-trimethyl-4-[(Z)-prop-1-enyl]hepta-1,4-dienyl]-9-oxatricyclo[6.1.1.02,7]dec-3-ene?
The canonical SMILES for 4-tert-butyl-10-[(1E,4E)-2,3,3-trimethyl-4-[(Z)-prop-1-enyl]hepta-1,4-dienyl]-9-oxatricyclo[6.1.1.02,7]dec-3-ene is C/C=C\C(=C/CC)C(C)(C)/C(C)=C/C1C2OC1C1CCC(C(C)(C)C)=CC12.
What is the InChIKey of 4-tert-butyl-10-[(1E,4E)-2,3,3-trimethyl-4-[(Z)-prop-1-enyl]hepta-1,4-dienyl]-9-oxatricyclo[6.1.1.02,7]dec-3-ene?
The InChIKey is DLNADMYWFNZPTR-SIBACAMPSA-N. The full InChI is InChI=1S/C26H40O/c1-9-11-18(12-10-2)26(7,8)17(3)15-22-23-20-14-13-19(25(4,5)6)16-21(20)24(22)27-23/h9,11-12,15-16,20-24H,10,13-14H2,1-8H3/b11-9-,17-15+,18-12+.
What are the key properties of 4-tert-butyl-10-[(1E,4E)-2,3,3-trimethyl-4-[(Z)-prop-1-enyl]hepta-1,4-dienyl]-9-oxatricyclo[6.1.1.02,7]dec-3-ene?
4-tert-butyl-10-[(1E,4E)-2,3,3-trimethyl-4-[(Z)-prop-1-enyl]hepta-1,4-dienyl]-9-oxatricyclo[6.1.1.02,7]dec-3-ene has a molecular weight of 368.61 g/mol, XLogP of 7.27, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-10-[(1E,4E)-2,3,3-trimethyl-4-[(Z)-prop-1-enyl]hepta-1,4-dienyl]-9-oxatricyclo[6.1.1.02,7]dec-3-ene is sourced from PubChem (CID 130468712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).