[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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Related Compounds

(2,6-ditert-butyl-4-propylphenyl) formate
CID 123415611
(2,4,6-tritert-butylphenyl) nitrite
CID 14950011
[2,4-ditert-butyl-6-(2-methylprop-1-enyl)phenyl] acetate
CID 59708783
dihydroxy-(2,4,6-tritert-butylphenyl)peroxysilane
CID 162081075
5-tert-butyl-2-hydroxy-3-(2,4,6-tritert-butylphenyl)benzaldehyde
CID 102018966
(2,4,6-tritert-butylphenyl) methanesulfonate
CID 87391477
(E)-3-(3,5-ditert-butyl-2-methoxyphenyl)-2-methylprop-2-enoic acid
CID 170873208
1-(3,5-ditert-butyl-2-methoxyphenyl)-4-[methoxy(methyl)phosphoryl]oxypent-1-en-3-one
CID 87872041
(2,4,6-tritert-butylphenyl) dihydrogen phosphate
CID 66794028
1-(3,5-ditert-butyl-2-methoxyphenyl)-4-fluoro-4-[methoxy(methyl)phosphoryl]oxypent-1-en-3-one
CID 87871950
4-(3,5-ditert-butyl-2-methoxyphenyl)-1-[ethoxy(ethyl)phosphoryl]oxybut-3-en-2-one
CID 91607907
5-tert-butyl-2-methylbenzene-1,3-dicarbaldehyde
CID 10965619

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).