2-methylpropyl [(9Z,12E)-octadeca-9,12-dienyl] carbonate

C23H42O3 — CID 58356958

IUPAC2-methylpropyl [(9Z,12E)-octadeca-9,12-dienyl] carbonate
SMILESCCCCC/C=C/C/C=C\CCCCCCCCOC(=O)OCC(C)C
InChIInChI=1S/C23H42O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-23(24)26-21-22(2)3/h8-9,11-12,22H,4-7,10,13-21H2,1-3H3/b9-8+,12-11-
InChIKeyDIMISEKSDCUBSU-UPDVNHGHSA-N
MW366.59 g/mol
LogP7.61
Rot. Bonds17

About 2-methylpropyl [(9Z,12E)-octadeca-9,12-dienyl] carbonate

2-methylpropyl [(9Z,12E)-octadeca-9,12-dienyl] carbonate (PubChem CID 58356958) has the molecular formula C23H42O3 and a molecular weight of 366.59 g/mol. Its IUPAC name is 2-methylpropyl [(9Z,12E)-octadeca-9,12-dienyl] carbonate.

Molecular Properties

Compound Name2-methylpropyl [(9Z,12E)-octadeca-9,12-dienyl] carbonate
PubChem CID58356958
Molecular FormulaC23H42O3
Molecular Weight366.59 g/mol
Exact Mass366.31
IUPAC Name2-methylpropyl [(9Z,12E)-octadeca-9,12-dienyl] carbonate
SMILESCCCCC/C=C/C/C=C\CCCCCCCCOC(=O)OCC(C)C
InChIInChI=1S/C23H42O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-23(24)26-21-22(2)3/h8-9,11-12,22H,4-7,10,13-21H2,1-3H3/b9-8+,12-11-
InChIKeyDIMISEKSDCUBSU-UPDVNHGHSA-N
XLogP7.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.59
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

octadeca-9,12-dienyl octadecyl carbonate
CID 54353662
decyl octadeca-9,12-dienyl carbonate
CID 54461571
docosyl octadeca-9,12,15-trienyl carbonate
CID 54294383
bis[(E)-octadec-9-enyl] carbonate
CID 22342299
2-methylpropyl pentyl carbonate;propane
CID 159689865
ethanol;2-methylpropyl pentyl carbonate
CID 174542240
bis(docosa-7,10,13,16,19-pentaenyl) carbonate
CID 173337934
heptadecan-9-yl 4-[2-methyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]carbonyloxypropoxy]carbonyloxybutanoate
CID 177257165
[(9Z,12Z)-octadeca-9,12-dienyl] (2S)-2-amino-4-methylpentanoate
CID 87815188
[(9Z,12E)-octadeca-9,12-dienyl] acetate
CID 124514536
2-methylpropyl (Z)-octadec-9-enoate;octyl (Z)-octadec-9-enoate
CID 88516259
4-O-(2-methylpropoxycarbonyl) 1-O-[3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] butanedioate
CID 89033789

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl [(9Z,12E)-octadeca-9,12-dienyl] carbonate?
The IUPAC name of 2-methylpropyl [(9Z,12E)-octadeca-9,12-dienyl] carbonate (CID 58356958) is 2-methylpropyl [(9Z,12E)-octadeca-9,12-dienyl] carbonate.
What is the SMILES notation for 2-methylpropyl [(9Z,12E)-octadeca-9,12-dienyl] carbonate?
The canonical SMILES for 2-methylpropyl [(9Z,12E)-octadeca-9,12-dienyl] carbonate is CCCCC/C=C/C/C=C\CCCCCCCCOC(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl [(9Z,12E)-octadeca-9,12-dienyl] carbonate?
The InChIKey is DIMISEKSDCUBSU-UPDVNHGHSA-N. The full InChI is InChI=1S/C23H42O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-23(24)26-21-22(2)3/h8-9,11-12,22H,4-7,10,13-21H2,1-3H3/b9-8+,12-11-.
What are the key properties of 2-methylpropyl [(9Z,12E)-octadeca-9,12-dienyl] carbonate?
2-methylpropyl [(9Z,12E)-octadeca-9,12-dienyl] carbonate has a molecular weight of 366.59 g/mol, XLogP of 7.61, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl [(9Z,12E)-octadeca-9,12-dienyl] carbonate is sourced from PubChem (CID 58356958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).