(2S)-2-[(4E)-2,5,9-trimethyldeca-4,8-dien-2-yl]-1,3-oxazolidin-3-ium

C16H30NO+ — CID 2054604

IUPAC(2S)-2-[(4E)-2,5,9-trimethyldeca-4,8-dien-2-yl]-1,3-oxazolidin-3-ium
SMILESCC(C)=CCC/C(C)=C/CC(C)(C)[C@H]1[NH2+]CCO1
InChIInChI=1S/C16H29NO/c1-13(2)7-6-8-14(3)9-10-16(4,5)15-17-11-12-18-15/h7,9,15,17H,6,8,10-12H2,1-5H3/p+1/b14-9+/t15-/m0/s1
InChIKeyIUSIHBDWTHQPIA-HNRFISLBSA-O
MW252.42 g/mol
LogP3.02
Rot. Bonds6

About (2S)-2-[(4E)-2,5,9-trimethyldeca-4,8-dien-2-yl]-1,3-oxazolidin-3-ium

(2S)-2-[(4E)-2,5,9-trimethyldeca-4,8-dien-2-yl]-1,3-oxazolidin-3-ium (PubChem CID 2054604) has the molecular formula C16H30NO+ and a molecular weight of 252.42 g/mol. Its IUPAC name is (2S)-2-[(4E)-2,5,9-trimethyldeca-4,8-dien-2-yl]-1,3-oxazolidin-3-ium.

Molecular Properties

Compound Name(2S)-2-[(4E)-2,5,9-trimethyldeca-4,8-dien-2-yl]-1,3-oxazolidin-3-ium
PubChem CID2054604
Molecular FormulaC16H30NO+
Molecular Weight252.42 g/mol
Exact Mass252.23
IUPAC Name(2S)-2-[(4E)-2,5,9-trimethyldeca-4,8-dien-2-yl]-1,3-oxazolidin-3-ium
SMILESCC(C)=CCC/C(C)=C/CC(C)(C)[C@H]1[NH2+]CCO1
InChIInChI=1S/C16H29NO/c1-13(2)7-6-8-14(3)9-10-16(4,5)15-17-11-12-18-15/h7,9,15,17H,6,8,10-12H2,1-5H3/p+1/b14-9+/t15-/m0/s1
InChIKeyIUSIHBDWTHQPIA-HNRFISLBSA-O
XLogP3.02
TPSA25.84 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.42
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2S)-2-[(4E)-2,5,9-trimethyldeca-4,8-dien-2-yl]-1,3-oxazolidin-3-ium with MolForge

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Related Compounds

(2R)-2-[(4E)-2,5,9-trimethyldeca-4,8-dien-2-yl]-1,3-oxazolidin-3-ium
CID 2054608
(4Z)-2,5,9-trimethyldeca-4,8-dien-2-ol
CID 24976055
(6E,10Z,14E)-2,6,10,14,17,17-hexamethyloctadeca-2,6,10,14-tetraene;(6Z,10E)-2,6,10,13,13-pentamethyltetradeca-2,6,10-triene;(6E)-2,6,9,9-tetramethyldeca-2,6-diene;2,5,5-trimethylhex-2-ene
CID 163844448
2-[(1Z)-2,6-dimethylhepta-1,5-dienyl]oxirane
CID 11446544
13-(2,6-dimethylhepta-1,5-dienyl)-13-iodo-2,6,10,16,20,24-hexamethylpentacosa-2,6,10,15,19,23-hexaene
CID 54091067
(14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 131954652
(6Z,10Z,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 24871318
2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 173324782
(10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraene
CID 173158415
(6E)-2,6,10,10-tetramethylundeca-2,6-diene
CID 59164889
2,2,6,10-tetramethylundeca-5,9-dien-3-one
CID 71393329
(2E,6Z)-1-chloro-3,7,11-trimethyldodeca-2,6,10-triene
CID 10752589

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4E)-2,5,9-trimethyldeca-4,8-dien-2-yl]-1,3-oxazolidin-3-ium?
The IUPAC name of (2S)-2-[(4E)-2,5,9-trimethyldeca-4,8-dien-2-yl]-1,3-oxazolidin-3-ium (CID 2054604) is (2S)-2-[(4E)-2,5,9-trimethyldeca-4,8-dien-2-yl]-1,3-oxazolidin-3-ium.
What is the SMILES notation for (2S)-2-[(4E)-2,5,9-trimethyldeca-4,8-dien-2-yl]-1,3-oxazolidin-3-ium?
The canonical SMILES for (2S)-2-[(4E)-2,5,9-trimethyldeca-4,8-dien-2-yl]-1,3-oxazolidin-3-ium is CC(C)=CCC/C(C)=C/CC(C)(C)[C@H]1[NH2+]CCO1.
What is the InChIKey of (2S)-2-[(4E)-2,5,9-trimethyldeca-4,8-dien-2-yl]-1,3-oxazolidin-3-ium?
The InChIKey is IUSIHBDWTHQPIA-HNRFISLBSA-O. The full InChI is InChI=1S/C16H29NO/c1-13(2)7-6-8-14(3)9-10-16(4,5)15-17-11-12-18-15/h7,9,15,17H,6,8,10-12H2,1-5H3/p+1/b14-9+/t15-/m0/s1.
What are the key properties of (2S)-2-[(4E)-2,5,9-trimethyldeca-4,8-dien-2-yl]-1,3-oxazolidin-3-ium?
(2S)-2-[(4E)-2,5,9-trimethyldeca-4,8-dien-2-yl]-1,3-oxazolidin-3-ium has a molecular weight of 252.42 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4E)-2,5,9-trimethyldeca-4,8-dien-2-yl]-1,3-oxazolidin-3-ium is sourced from PubChem (CID 2054604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).