1-O-tert-butyl 6-O-octadecyl (2E,4E)-2,5-dimethylhexa-2,4-dienedioate

C30H54O4 — CID 155757614

IUPAC1-O-tert-butyl 6-O-octadecyl (2E,4E)-2,5-dimethylhexa-2,4-dienedioate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)/C(C)=C/C=C(\C)C(=O)OC(C)(C)C
InChIInChI=1S/C30H54O4/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-33-28(31)26(2)23-24-27(3)29(32)34-30(4,5)6/h23-24H,7-22,25H2,1-6H3/b26-23+,27-24+
InChIKeyRCNUTLPRGHZIFW-LSBUKLHESA-N
MW478.76 g/mol
LogP9.03
Rot. Bonds20

About 1-O-tert-butyl 6-O-octadecyl (2E,4E)-2,5-dimethylhexa-2,4-dienedioate

1-O-tert-butyl 6-O-octadecyl (2E,4E)-2,5-dimethylhexa-2,4-dienedioate (PubChem CID 155757614) has the molecular formula C30H54O4 and a molecular weight of 478.76 g/mol. Its IUPAC name is 1-O-tert-butyl 6-O-octadecyl (2E,4E)-2,5-dimethylhexa-2,4-dienedioate.

Molecular Properties

Compound Name1-O-tert-butyl 6-O-octadecyl (2E,4E)-2,5-dimethylhexa-2,4-dienedioate
PubChem CID155757614
Molecular FormulaC30H54O4
Molecular Weight478.76 g/mol
Exact Mass478.40
IUPAC Name1-O-tert-butyl 6-O-octadecyl (2E,4E)-2,5-dimethylhexa-2,4-dienedioate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)/C(C)=C/C=C(\C)C(=O)OC(C)(C)C
InChIInChI=1S/C30H54O4/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-33-28(31)26(2)23-24-27(3)29(32)34-30(4,5)6/h23-24H,7-22,25H2,1-6H3/b26-23+,27-24+
InChIKeyRCNUTLPRGHZIFW-LSBUKLHESA-N
XLogP9.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.76
LogP ≤ 59.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-O-dodecyl 6-O-methyl (2E,4E)-2,5-dimethylhexa-2,4-dienedioate
CID 139804937
undecyl (E)-2-methylbut-2-enoate
CID 91701896
tert-butyl heptyl carbonate
CID 14883661
tert-butyl dodecyl carbonate
CID 13437280
6-O-tert-butyl 1-O-(2-ethylhexyl) (2E,4E)-2,5-dimethylhexa-2,4-dienedioate
CID 139812340
4-icosoxy-3-methyl-4-oxobut-2-enoic acid
CID 54033300
dodecyl 2-methylhenicos-2-enoate
CID 57172953
heptyl 2-methylhexadec-2-enoate
CID 174820936
octyl (Z)-3-ethoxy-2-methylprop-2-enoate
CID 59895705
heptyl 2-methylundec-2-enoate
CID 174231744
icosyl 2-methyltricos-2-enoate
CID 90881383
nonyl 2-methylnon-2-enoate
CID 175301846

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 6-O-octadecyl (2E,4E)-2,5-dimethylhexa-2,4-dienedioate?
The IUPAC name of 1-O-tert-butyl 6-O-octadecyl (2E,4E)-2,5-dimethylhexa-2,4-dienedioate (CID 155757614) is 1-O-tert-butyl 6-O-octadecyl (2E,4E)-2,5-dimethylhexa-2,4-dienedioate.
What is the SMILES notation for 1-O-tert-butyl 6-O-octadecyl (2E,4E)-2,5-dimethylhexa-2,4-dienedioate?
The canonical SMILES for 1-O-tert-butyl 6-O-octadecyl (2E,4E)-2,5-dimethylhexa-2,4-dienedioate is CCCCCCCCCCCCCCCCCCOC(=O)/C(C)=C/C=C(\C)C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 6-O-octadecyl (2E,4E)-2,5-dimethylhexa-2,4-dienedioate?
The InChIKey is RCNUTLPRGHZIFW-LSBUKLHESA-N. The full InChI is InChI=1S/C30H54O4/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-33-28(31)26(2)23-24-27(3)29(32)34-30(4,5)6/h23-24H,7-22,25H2,1-6H3/b26-23+,27-24+.
What are the key properties of 1-O-tert-butyl 6-O-octadecyl (2E,4E)-2,5-dimethylhexa-2,4-dienedioate?
1-O-tert-butyl 6-O-octadecyl (2E,4E)-2,5-dimethylhexa-2,4-dienedioate has a molecular weight of 478.76 g/mol, XLogP of 9.03, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 6-O-octadecyl (2E,4E)-2,5-dimethylhexa-2,4-dienedioate is sourced from PubChem (CID 155757614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).