8-[4-[(E)-3-oxoprop-1-enyl]phenoxy]octyl 2-tert-butyl-2,4,4,5-tetramethylhexanoate

C31H50O4 — CID 137491175

IUPAC8-[4-[(E)-3-oxoprop-1-enyl]phenoxy]octyl 2-tert-butyl-2,4,4,5-tetramethylhexanoate
SMILESCC(C)C(C)(C)CC(C)(C(=O)OCCCCCCCCOc1ccc(/C=C/C=O)cc1)C(C)(C)C
InChIInChI=1S/C31H50O4/c1-25(2)30(6,7)24-31(8,29(3,4)5)28(33)35-23-14-12-10-9-11-13-22-34-27-19-17-26(18-20-27)16-15-21-32/h15-21,25H,9-14,22-24H2,1-8H3/b16-15+
InChIKeyONLFWOTXHNYQIH-FOCLMDBBSA-N
MW486.74 g/mol
LogP8.29
Rot. Bonds16

About 8-[4-[(E)-3-oxoprop-1-enyl]phenoxy]octyl 2-tert-butyl-2,4,4,5-tetramethylhexanoate

8-[4-[(E)-3-oxoprop-1-enyl]phenoxy]octyl 2-tert-butyl-2,4,4,5-tetramethylhexanoate (PubChem CID 137491175) has the molecular formula C31H50O4 and a molecular weight of 486.74 g/mol. Its IUPAC name is 8-[4-[(E)-3-oxoprop-1-enyl]phenoxy]octyl 2-tert-butyl-2,4,4,5-tetramethylhexanoate.

Molecular Properties

Compound Name8-[4-[(E)-3-oxoprop-1-enyl]phenoxy]octyl 2-tert-butyl-2,4,4,5-tetramethylhexanoate
PubChem CID137491175
Molecular FormulaC31H50O4
Molecular Weight486.74 g/mol
Exact Mass486.37
IUPAC Name8-[4-[(E)-3-oxoprop-1-enyl]phenoxy]octyl 2-tert-butyl-2,4,4,5-tetramethylhexanoate
SMILESCC(C)C(C)(C)CC(C)(C(=O)OCCCCCCCCOc1ccc(/C=C/C=O)cc1)C(C)(C)C
InChIInChI=1S/C31H50O4/c1-25(2)30(6,7)24-31(8,29(3,4)5)28(33)35-23-14-12-10-9-11-13-22-34-27-19-17-26(18-20-27)16-15-21-32/h15-21,25H,9-14,22-24H2,1-8H3/b16-15+
InChIKeyONLFWOTXHNYQIH-FOCLMDBBSA-N
XLogP8.29
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.74
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 8-[4-[(E)-3-oxoprop-1-enyl]phenoxy]octyl 2-tert-butyl-2,4,4,5-tetramethylhexanoate with MolForge

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Related Compounds

6-[4-[(E)-3-oxoprop-1-enyl]phenoxy]hexyl 2-tert-butyl-2,4,4,5-tetramethylhexanoate
CID 155085430
6-[4-(3-methoxy-3-oxoprop-1-enyl)phenoxy]hexyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 123802501
(E)-3-(4-nonoxyphenyl)prop-2-enal
CID 87527028
(E)-3-[4-[6-(2,2-dimethylbutanoyloxy)hexoxy]phenyl]prop-2-enoic acid
CID 89449626
(2E,4E,6E,8E,10E)-11-(4-hexoxyphenyl)undeca-2,4,6,8,10-pentaenal
CID 15500974
fluoroethane;fluoro(methoxy)methane;(E)-3-(4-heptoxyphenyl)prop-2-enal
CID 142526280
3-[4-[3-(dimethylamino)propoxy]phenyl]prop-2-enal
CID 140994442
3-[4-[2-(methylamino)ethoxy]phenyl]prop-2-enal
CID 140994421
[2-methoxy-4-[(E)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]phenyl] 4-[6-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyhexoxy]benzoate
CID 146600292
10-[4-[[(E)-3-(4-methylphenyl)prop-2-enylidene]amino]phenoxy]decyl 3,3-dimethylpentanoate
CID 167024621
methanol;2-methoxy-2-methylpropane;4-(11-oxoundecoxy)benzaldehyde
CID 178135868
tributyl 3-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]pentane-1,3,5-tricarboxylate
CID 102076685

Frequently Asked Questions

What is the IUPAC name of 8-[4-[(E)-3-oxoprop-1-enyl]phenoxy]octyl 2-tert-butyl-2,4,4,5-tetramethylhexanoate?
The IUPAC name of 8-[4-[(E)-3-oxoprop-1-enyl]phenoxy]octyl 2-tert-butyl-2,4,4,5-tetramethylhexanoate (CID 137491175) is 8-[4-[(E)-3-oxoprop-1-enyl]phenoxy]octyl 2-tert-butyl-2,4,4,5-tetramethylhexanoate.
What is the SMILES notation for 8-[4-[(E)-3-oxoprop-1-enyl]phenoxy]octyl 2-tert-butyl-2,4,4,5-tetramethylhexanoate?
The canonical SMILES for 8-[4-[(E)-3-oxoprop-1-enyl]phenoxy]octyl 2-tert-butyl-2,4,4,5-tetramethylhexanoate is CC(C)C(C)(C)CC(C)(C(=O)OCCCCCCCCOc1ccc(/C=C/C=O)cc1)C(C)(C)C.
What is the InChIKey of 8-[4-[(E)-3-oxoprop-1-enyl]phenoxy]octyl 2-tert-butyl-2,4,4,5-tetramethylhexanoate?
The InChIKey is ONLFWOTXHNYQIH-FOCLMDBBSA-N. The full InChI is InChI=1S/C31H50O4/c1-25(2)30(6,7)24-31(8,29(3,4)5)28(33)35-23-14-12-10-9-11-13-22-34-27-19-17-26(18-20-27)16-15-21-32/h15-21,25H,9-14,22-24H2,1-8H3/b16-15+.
What are the key properties of 8-[4-[(E)-3-oxoprop-1-enyl]phenoxy]octyl 2-tert-butyl-2,4,4,5-tetramethylhexanoate?
8-[4-[(E)-3-oxoprop-1-enyl]phenoxy]octyl 2-tert-butyl-2,4,4,5-tetramethylhexanoate has a molecular weight of 486.74 g/mol, XLogP of 8.29, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[(E)-3-oxoprop-1-enyl]phenoxy]octyl 2-tert-butyl-2,4,4,5-tetramethylhexanoate is sourced from PubChem (CID 137491175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).