3-O-tert-butyl 1-O-ethyl 2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]propanedioate

C45H80O4 — CID 146620122

IUPAC3-O-tert-butyl 1-O-ethyl 2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]propanedioate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)(C(=O)OCC)C(=O)OC(C)(C)C
InChIInChI=1S/C45H80O4/c1-7-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-45(42(46)48-9-3,43(47)49-44(4,5)6)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-8-2/h16-19,22-25H,7-15,20-21,26-41H2,1-6H3/b18-16-,19-17-,24-22-,25-23-
InChIKeyWJAQDRNSPHDNDU-HBZIWDQGSA-N
MW685.13 g/mol
LogP14.28
Rot. Bonds33

About 3-O-tert-butyl 1-O-ethyl 2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]propanedioate

3-O-tert-butyl 1-O-ethyl 2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]propanedioate (PubChem CID 146620122) has the molecular formula C45H80O4 and a molecular weight of 685.13 g/mol. Its IUPAC name is 3-O-tert-butyl 1-O-ethyl 2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]propanedioate.

Molecular Properties

Compound Name3-O-tert-butyl 1-O-ethyl 2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]propanedioate
PubChem CID146620122
Molecular FormulaC45H80O4
Molecular Weight685.13 g/mol
Exact Mass684.61
IUPAC Name3-O-tert-butyl 1-O-ethyl 2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]propanedioate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)(C(=O)OCC)C(=O)OC(C)(C)C
InChIInChI=1S/C45H80O4/c1-7-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-45(42(46)48-9-3,43(47)49-44(4,5)6)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-8-2/h16-19,22-25H,7-15,20-21,26-41H2,1-6H3/b18-16-,19-17-,24-22-,25-23-
InChIKeyWJAQDRNSPHDNDU-HBZIWDQGSA-N
XLogP14.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds33
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.13
LogP ≤ 514.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-O-tert-butyl 1-O-ethyl 2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]propanedioate with MolForge

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Launch Full Analysis

Related Compounds

ditert-butyl 2,2-di(tetradecyl)propanedioate
CID 164541291
tetraethyl pentadecane-4,4,10,10-tetracarboxylate
CID 134314067
methyl 2,2-dimethylnonadeca-10,13-dienoate
CID 123723232
ethyl (16Z)-docosa-2,13,16-trienoate
CID 175935939
2-methyl-2-octadeca-9,12-dienylpropanedioic acid
CID 173462523
ethyl (11Z)-icosa-11,14-dienoate
CID 77134635
4-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]docosa-13,16,19-trienoic acid
CID 173420347
(11Z,14Z)-2-amino-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienoic acid
CID 146620095
(6Z,9Z)-17,17-dimethyloctadeca-6,9-diene
CID 140816107
tert-butyl (Z)-triacont-21-enoate
CID 132563275
ethyl (3Z,6Z)-dodeca-3,6-dienoate
CID 134980276
ethyl (6E,9Z,12E)-octadeca-6,9,12-trienoate
CID 124933434

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 1-O-ethyl 2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]propanedioate?
The IUPAC name of 3-O-tert-butyl 1-O-ethyl 2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]propanedioate (CID 146620122) is 3-O-tert-butyl 1-O-ethyl 2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]propanedioate.
What is the SMILES notation for 3-O-tert-butyl 1-O-ethyl 2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]propanedioate?
The canonical SMILES for 3-O-tert-butyl 1-O-ethyl 2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]propanedioate is CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)(C(=O)OCC)C(=O)OC(C)(C)C.
What is the InChIKey of 3-O-tert-butyl 1-O-ethyl 2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]propanedioate?
The InChIKey is WJAQDRNSPHDNDU-HBZIWDQGSA-N. The full InChI is InChI=1S/C45H80O4/c1-7-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-45(42(46)48-9-3,43(47)49-44(4,5)6)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-8-2/h16-19,22-25H,7-15,20-21,26-41H2,1-6H3/b18-16-,19-17-,24-22-,25-23-.
What are the key properties of 3-O-tert-butyl 1-O-ethyl 2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]propanedioate?
3-O-tert-butyl 1-O-ethyl 2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]propanedioate has a molecular weight of 685.13 g/mol, XLogP of 14.28, 33 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 1-O-ethyl 2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]propanedioate is sourced from PubChem (CID 146620122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).