6-[4-[(E)-3-oxoprop-1-enyl]phenoxy]hexyl 2-tert-butyl-2,4,4,5-tetramethylhexanoate

C29H46O4 — CID 155085430

IUPAC6-[4-[(E)-3-oxoprop-1-enyl]phenoxy]hexyl 2-tert-butyl-2,4,4,5-tetramethylhexanoate
SMILESCC(C)C(C)(C)CC(C)(C(=O)OCCCCCCOc1ccc(/C=C/C=O)cc1)C(C)(C)C
InChIInChI=1S/C29H46O4/c1-23(2)28(6,7)22-29(8,27(3,4)5)26(31)33-21-12-10-9-11-20-32-25-17-15-24(16-18-25)14-13-19-30/h13-19,23H,9-12,20-22H2,1-8H3/b14-13+
InChIKeyDHMAHQHTWHTJDQ-BUHFOSPRSA-N
MW458.68 g/mol
LogP7.51
Rot. Bonds14

About 6-[4-[(E)-3-oxoprop-1-enyl]phenoxy]hexyl 2-tert-butyl-2,4,4,5-tetramethylhexanoate

6-[4-[(E)-3-oxoprop-1-enyl]phenoxy]hexyl 2-tert-butyl-2,4,4,5-tetramethylhexanoate (PubChem CID 155085430) has the molecular formula C29H46O4 and a molecular weight of 458.68 g/mol. Its IUPAC name is 6-[4-[(E)-3-oxoprop-1-enyl]phenoxy]hexyl 2-tert-butyl-2,4,4,5-tetramethylhexanoate.

Molecular Properties

Compound Name6-[4-[(E)-3-oxoprop-1-enyl]phenoxy]hexyl 2-tert-butyl-2,4,4,5-tetramethylhexanoate
PubChem CID155085430
Molecular FormulaC29H46O4
Molecular Weight458.68 g/mol
Exact Mass458.34
IUPAC Name6-[4-[(E)-3-oxoprop-1-enyl]phenoxy]hexyl 2-tert-butyl-2,4,4,5-tetramethylhexanoate
SMILESCC(C)C(C)(C)CC(C)(C(=O)OCCCCCCOc1ccc(/C=C/C=O)cc1)C(C)(C)C
InChIInChI=1S/C29H46O4/c1-23(2)28(6,7)22-29(8,27(3,4)5)26(31)33-21-12-10-9-11-20-32-25-17-15-24(16-18-25)14-13-19-30/h13-19,23H,9-12,20-22H2,1-8H3/b14-13+
InChIKeyDHMAHQHTWHTJDQ-BUHFOSPRSA-N
XLogP7.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.68
LogP ≤ 57.51
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 6-[4-[(E)-3-oxoprop-1-enyl]phenoxy]hexyl 2-tert-butyl-2,4,4,5-tetramethylhexanoate with MolForge

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Related Compounds

8-[4-[(E)-3-oxoprop-1-enyl]phenoxy]octyl 2-tert-butyl-2,4,4,5-tetramethylhexanoate
CID 137491175
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 6-[4-[(E)-3-oxoprop-1-enyl]phenoxy]hexyl 2-tert-butyl-2,4,4,5-tetramethylhexanoate?
The IUPAC name of 6-[4-[(E)-3-oxoprop-1-enyl]phenoxy]hexyl 2-tert-butyl-2,4,4,5-tetramethylhexanoate (CID 155085430) is 6-[4-[(E)-3-oxoprop-1-enyl]phenoxy]hexyl 2-tert-butyl-2,4,4,5-tetramethylhexanoate.
What is the SMILES notation for 6-[4-[(E)-3-oxoprop-1-enyl]phenoxy]hexyl 2-tert-butyl-2,4,4,5-tetramethylhexanoate?
The canonical SMILES for 6-[4-[(E)-3-oxoprop-1-enyl]phenoxy]hexyl 2-tert-butyl-2,4,4,5-tetramethylhexanoate is CC(C)C(C)(C)CC(C)(C(=O)OCCCCCCOc1ccc(/C=C/C=O)cc1)C(C)(C)C.
What is the InChIKey of 6-[4-[(E)-3-oxoprop-1-enyl]phenoxy]hexyl 2-tert-butyl-2,4,4,5-tetramethylhexanoate?
The InChIKey is DHMAHQHTWHTJDQ-BUHFOSPRSA-N. The full InChI is InChI=1S/C29H46O4/c1-23(2)28(6,7)22-29(8,27(3,4)5)26(31)33-21-12-10-9-11-20-32-25-17-15-24(16-18-25)14-13-19-30/h13-19,23H,9-12,20-22H2,1-8H3/b14-13+.
What are the key properties of 6-[4-[(E)-3-oxoprop-1-enyl]phenoxy]hexyl 2-tert-butyl-2,4,4,5-tetramethylhexanoate?
6-[4-[(E)-3-oxoprop-1-enyl]phenoxy]hexyl 2-tert-butyl-2,4,4,5-tetramethylhexanoate has a molecular weight of 458.68 g/mol, XLogP of 7.51, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(E)-3-oxoprop-1-enyl]phenoxy]hexyl 2-tert-butyl-2,4,4,5-tetramethylhexanoate is sourced from PubChem (CID 155085430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).