2-methylpentyl [(4Z,7Z,10Z)-2-methyltrideca-4,7,10-trien-2-yl] carbonate

C21H36O3 — CID 135224945

IUPAC2-methylpentyl [(4Z,7Z,10Z)-2-methyltrideca-4,7,10-trien-2-yl] carbonate
SMILESCC/C=C\C/C=C\C/C=C\CC(C)(C)OC(=O)OCC(C)CCC
InChIInChI=1S/C21H36O3/c1-6-8-9-10-11-12-13-14-15-17-21(4,5)24-20(22)23-18-19(3)16-7-2/h8-9,11-12,14-15,19H,6-7,10,13,16-18H2,1-5H3/b9-8-,12-11-,15-14-
InChIKeyUPAGOKXILWCDLD-ORZIMQNZSA-N
MW336.52 g/mol
LogP6.60
Rot. Bonds12

About 2-methylpentyl [(4Z,7Z,10Z)-2-methyltrideca-4,7,10-trien-2-yl] carbonate

2-methylpentyl [(4Z,7Z,10Z)-2-methyltrideca-4,7,10-trien-2-yl] carbonate (PubChem CID 135224945) has the molecular formula C21H36O3 and a molecular weight of 336.52 g/mol. Its IUPAC name is 2-methylpentyl [(4Z,7Z,10Z)-2-methyltrideca-4,7,10-trien-2-yl] carbonate.

Molecular Properties

Compound Name2-methylpentyl [(4Z,7Z,10Z)-2-methyltrideca-4,7,10-trien-2-yl] carbonate
PubChem CID135224945
Molecular FormulaC21H36O3
Molecular Weight336.52 g/mol
Exact Mass336.27
IUPAC Name2-methylpentyl [(4Z,7Z,10Z)-2-methyltrideca-4,7,10-trien-2-yl] carbonate
SMILESCC/C=C\C/C=C\C/C=C\CC(C)(C)OC(=O)OCC(C)CCC
InChIInChI=1S/C21H36O3/c1-6-8-9-10-11-12-13-14-15-17-21(4,5)24-20(22)23-18-19(3)16-7-2/h8-9,11-12,14-15,19H,6-7,10,13,16-18H2,1-5H3/b9-8-,12-11-,15-14-
InChIKeyUPAGOKXILWCDLD-ORZIMQNZSA-N
XLogP6.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.52
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-methylpentyl [(4Z,7Z,10Z)-2-methyltrideca-4,7,10-trien-2-yl] carbonate with MolForge

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Related Compounds

[(4Z,7Z)-2,10-dimethylundeca-4,7-dien-2-yl] 2-methylpropyl carbonate
CID 135224843
2-methylpentyl 2-hydroxy-2-methylpropanoate
CID 89018775
tert-butyl [(4Z,7Z,10Z,13Z,16Z,19Z)-2-ethyldocosa-4,7,10,13,16,19-hexaenyl] carbonate;[(4Z,7Z,10Z,13Z,16Z,19Z)-2-ethyldocosa-4,7,10,13,16,19-hexaenoxy]-methylphosphinic acid
CID 91282744
ethyl 2,2-dimethyldocosa-4,7,10,13,16,19-hexaenoate
CID 90712434
2-methylpentyl 2-aminopropanoate
CID 103284268
2-methylpentyl carbonofluoridate
CID 175528242
2-methylpentyl 3-amino-2-methylpropanoate
CID 103284221
tert-butyl (E)-2-methylnon-6-enoate
CID 163879727
2,4-dimethylpentan-3-yl [(3Z,6Z,9Z)-dodeca-3,6,9-trienyl] carbonate
CID 140637121
ethyl (4E,8Z,11Z,14Z,17Z)-2-propylicosa-4,8,11,14,17-pentaenoate
CID 59187782
4-(2-methylpentoxycarbonyl)benzoic acid
CID 174193662
ethyl 2-ethyldocosa-7,10,13,16,19-pentaenoate
CID 72538130

Frequently Asked Questions

What is the IUPAC name of 2-methylpentyl [(4Z,7Z,10Z)-2-methyltrideca-4,7,10-trien-2-yl] carbonate?
The IUPAC name of 2-methylpentyl [(4Z,7Z,10Z)-2-methyltrideca-4,7,10-trien-2-yl] carbonate (CID 135224945) is 2-methylpentyl [(4Z,7Z,10Z)-2-methyltrideca-4,7,10-trien-2-yl] carbonate.
What is the SMILES notation for 2-methylpentyl [(4Z,7Z,10Z)-2-methyltrideca-4,7,10-trien-2-yl] carbonate?
The canonical SMILES for 2-methylpentyl [(4Z,7Z,10Z)-2-methyltrideca-4,7,10-trien-2-yl] carbonate is CC/C=C\C/C=C\C/C=C\CC(C)(C)OC(=O)OCC(C)CCC.
What is the InChIKey of 2-methylpentyl [(4Z,7Z,10Z)-2-methyltrideca-4,7,10-trien-2-yl] carbonate?
The InChIKey is UPAGOKXILWCDLD-ORZIMQNZSA-N. The full InChI is InChI=1S/C21H36O3/c1-6-8-9-10-11-12-13-14-15-17-21(4,5)24-20(22)23-18-19(3)16-7-2/h8-9,11-12,14-15,19H,6-7,10,13,16-18H2,1-5H3/b9-8-,12-11-,15-14-.
What are the key properties of 2-methylpentyl [(4Z,7Z,10Z)-2-methyltrideca-4,7,10-trien-2-yl] carbonate?
2-methylpentyl [(4Z,7Z,10Z)-2-methyltrideca-4,7,10-trien-2-yl] carbonate has a molecular weight of 336.52 g/mol, XLogP of 6.60, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpentyl [(4Z,7Z,10Z)-2-methyltrideca-4,7,10-trien-2-yl] carbonate is sourced from PubChem (CID 135224945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).