[2,4-ditert-butyl-6-[(Z)-prop-1-enyl]phenyl] formate;ethane

C22H38O2 — CID 143260568

IUPAC[2,4-ditert-butyl-6-[(Z)-prop-1-enyl]phenyl] formate;ethane
SMILESC/C=C\c1cc(C(C)(C)C)cc(C(C)(C)C)c1OC=O.CC.CC
InChIInChI=1S/C18H26O2.2C2H6/c1-8-9-13-10-14(17(2,3)4)11-15(18(5,6)7)16(13)20-12-19;2*1-2/h8-12H,1-7H3;2*1-2H3/b9-8-;;
InChIKeyPJGMLOBFRWQUQA-ULDSSAIZSA-N
MW334.54 g/mol
LogP6.90
Rot. Bonds3

About [2,4-ditert-butyl-6-[(Z)-prop-1-enyl]phenyl] formate;ethane

[2,4-ditert-butyl-6-[(Z)-prop-1-enyl]phenyl] formate;ethane (PubChem CID 143260568) has the molecular formula C22H38O2 and a molecular weight of 334.54 g/mol. Its IUPAC name is [2,4-ditert-butyl-6-[(Z)-prop-1-enyl]phenyl] formate;ethane.

Molecular Properties

Compound Name[2,4-ditert-butyl-6-[(Z)-prop-1-enyl]phenyl] formate;ethane
PubChem CID143260568
Molecular FormulaC22H38O2
Molecular Weight334.54 g/mol
Exact Mass334.29
IUPAC Name[2,4-ditert-butyl-6-[(Z)-prop-1-enyl]phenyl] formate;ethane
SMILESC/C=C\c1cc(C(C)(C)C)cc(C(C)(C)C)c1OC=O.CC.CC
InChIInChI=1S/C18H26O2.2C2H6/c1-8-9-13-10-14(17(2,3)4)11-15(18(5,6)7)16(13)20-12-19;2*1-2/h8-12H,1-7H3;2*1-2H3/b9-8-;;
InChIKeyPJGMLOBFRWQUQA-ULDSSAIZSA-N
XLogP6.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.54
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,4-ditert-butyl-6-[(Z)-prop-1-enyl]phenyl] formate;ethane?
The IUPAC name of [2,4-ditert-butyl-6-[(Z)-prop-1-enyl]phenyl] formate;ethane (CID 143260568) is [2,4-ditert-butyl-6-[(Z)-prop-1-enyl]phenyl] formate;ethane.
What is the SMILES notation for [2,4-ditert-butyl-6-[(Z)-prop-1-enyl]phenyl] formate;ethane?
The canonical SMILES for [2,4-ditert-butyl-6-[(Z)-prop-1-enyl]phenyl] formate;ethane is C/C=C\c1cc(C(C)(C)C)cc(C(C)(C)C)c1OC=O.CC.CC.
What is the InChIKey of [2,4-ditert-butyl-6-[(Z)-prop-1-enyl]phenyl] formate;ethane?
The InChIKey is PJGMLOBFRWQUQA-ULDSSAIZSA-N. The full InChI is InChI=1S/C18H26O2.2C2H6/c1-8-9-13-10-14(17(2,3)4)11-15(18(5,6)7)16(13)20-12-19;2*1-2/h8-12H,1-7H3;2*1-2H3/b9-8-;;.
What are the key properties of [2,4-ditert-butyl-6-[(Z)-prop-1-enyl]phenyl] formate;ethane?
[2,4-ditert-butyl-6-[(Z)-prop-1-enyl]phenyl] formate;ethane has a molecular weight of 334.54 g/mol, XLogP of 6.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-ditert-butyl-6-[(Z)-prop-1-enyl]phenyl] formate;ethane is sourced from PubChem (CID 143260568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).