(4S)-4-propan-2-yl-2-[(2E)-2,6,10,14-tetramethylpentadeca-2,5,9,13-tetraenyl]-4H-1,3-oxazol-5-one

C25H39NO2 — CID 123537546

IUPAC(4S)-4-propan-2-yl-2-[(2E)-2,6,10,14-tetramethylpentadeca-2,5,9,13-tetraenyl]-4H-1,3-oxazol-5-one
SMILESCC(C)=CCCC(C)=CCCC(C)=CC/C=C(\C)CC1=N[C@@H](C(C)C)C(=O)O1
InChIInChI=1S/C25H39NO2/c1-18(2)11-8-12-20(5)13-9-14-21(6)15-10-16-22(7)17-23-26-24(19(3)4)25(27)28-23/h11,13,15-16,19,24H,8-10,12,14,17H2,1-7H3/b20-13?,21-15?,22-16+/t24-/m0/s1
InChIKeyBZZONWMTEJZENM-FMYBOMKJSA-N
MW385.59 g/mol
LogP7.11
Rot. Bonds11

About (4S)-4-propan-2-yl-2-[(2E)-2,6,10,14-tetramethylpentadeca-2,5,9,13-tetraenyl]-4H-1,3-oxazol-5-one

(4S)-4-propan-2-yl-2-[(2E)-2,6,10,14-tetramethylpentadeca-2,5,9,13-tetraenyl]-4H-1,3-oxazol-5-one (PubChem CID 123537546) has the molecular formula C25H39NO2 and a molecular weight of 385.59 g/mol. Its IUPAC name is (4S)-4-propan-2-yl-2-[(2E)-2,6,10,14-tetramethylpentadeca-2,5,9,13-tetraenyl]-4H-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4S)-4-propan-2-yl-2-[(2E)-2,6,10,14-tetramethylpentadeca-2,5,9,13-tetraenyl]-4H-1,3-oxazol-5-one
PubChem CID123537546
Molecular FormulaC25H39NO2
Molecular Weight385.59 g/mol
Exact Mass385.30
IUPAC Name(4S)-4-propan-2-yl-2-[(2E)-2,6,10,14-tetramethylpentadeca-2,5,9,13-tetraenyl]-4H-1,3-oxazol-5-one
SMILESCC(C)=CCCC(C)=CCCC(C)=CC/C=C(\C)CC1=N[C@@H](C(C)C)C(=O)O1
InChIInChI=1S/C25H39NO2/c1-18(2)11-8-12-20(5)13-9-14-21(6)15-10-16-22(7)17-23-26-24(19(3)4)25(27)28-23/h11,13,15-16,19,24H,8-10,12,14,17H2,1-7H3/b20-13?,21-15?,22-16+/t24-/m0/s1
InChIKeyBZZONWMTEJZENM-FMYBOMKJSA-N
XLogP7.11
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.59
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4S)-4-propan-2-yl-2-[(2E)-2,6,10,14-tetramethylpentadeca-2,5,9,13-tetraenyl]-4H-1,3-oxazol-5-one with MolForge

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Related Compounds

3-(4,8-dimethylnona-3,7-dienyl)-4-hydroxyoxolan-2-one
CID 71412265
(6Z,10Z,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 24871318
(10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraene
CID 173158415
(14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 131954652
2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 173324782
carbon dioxide;(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 174737986
3-[(3E)-4,8-dimethylnona-3,7-dien-2-yl]oxolane-2,5-dione
CID 118687381
(2R)-4-(4,8-dimethylnona-3,7-dienyl)-2-hydroxy-2H-furan-5-one
CID 162932378
(2E,5E)-1-hydroxy-2,6,10-trimethylundeca-2,5,9-triene-1-sulfonic acid
CID 89308595
12-chloro-2,6,10-trimethyldodeca-2,6,9-triene
CID 176889443
(6E,10E,14E)-2,6,10,14,17-pentamethyloctadeca-2,6,10,14-tetraene
CID 140685405
2,6,10-trimethyl-12-nitrosododeca-2,6,9-triene
CID 54261017

Frequently Asked Questions

What is the IUPAC name of (4S)-4-propan-2-yl-2-[(2E)-2,6,10,14-tetramethylpentadeca-2,5,9,13-tetraenyl]-4H-1,3-oxazol-5-one?
The IUPAC name of (4S)-4-propan-2-yl-2-[(2E)-2,6,10,14-tetramethylpentadeca-2,5,9,13-tetraenyl]-4H-1,3-oxazol-5-one (CID 123537546) is (4S)-4-propan-2-yl-2-[(2E)-2,6,10,14-tetramethylpentadeca-2,5,9,13-tetraenyl]-4H-1,3-oxazol-5-one.
What is the SMILES notation for (4S)-4-propan-2-yl-2-[(2E)-2,6,10,14-tetramethylpentadeca-2,5,9,13-tetraenyl]-4H-1,3-oxazol-5-one?
The canonical SMILES for (4S)-4-propan-2-yl-2-[(2E)-2,6,10,14-tetramethylpentadeca-2,5,9,13-tetraenyl]-4H-1,3-oxazol-5-one is CC(C)=CCCC(C)=CCCC(C)=CC/C=C(\C)CC1=N[C@@H](C(C)C)C(=O)O1.
What is the InChIKey of (4S)-4-propan-2-yl-2-[(2E)-2,6,10,14-tetramethylpentadeca-2,5,9,13-tetraenyl]-4H-1,3-oxazol-5-one?
The InChIKey is BZZONWMTEJZENM-FMYBOMKJSA-N. The full InChI is InChI=1S/C25H39NO2/c1-18(2)11-8-12-20(5)13-9-14-21(6)15-10-16-22(7)17-23-26-24(19(3)4)25(27)28-23/h11,13,15-16,19,24H,8-10,12,14,17H2,1-7H3/b20-13?,21-15?,22-16+/t24-/m0/s1.
What are the key properties of (4S)-4-propan-2-yl-2-[(2E)-2,6,10,14-tetramethylpentadeca-2,5,9,13-tetraenyl]-4H-1,3-oxazol-5-one?
(4S)-4-propan-2-yl-2-[(2E)-2,6,10,14-tetramethylpentadeca-2,5,9,13-tetraenyl]-4H-1,3-oxazol-5-one has a molecular weight of 385.59 g/mol, XLogP of 7.11, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-propan-2-yl-2-[(2E)-2,6,10,14-tetramethylpentadeca-2,5,9,13-tetraenyl]-4H-1,3-oxazol-5-one is sourced from PubChem (CID 123537546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).