ethyl 2-acetyl-5-hexyl-2-(3-hexylnon-2-enyl)undec-4-enoate

C36H66O3 — CID 11071655

IUPACethyl 2-acetyl-5-hexyl-2-(3-hexylnon-2-enyl)undec-4-enoate
SMILESCCCCCCC(=CCC(CC=C(CCCCCC)CCCCCC)(C(C)=O)C(=O)OCC)CCCCCC
InChIInChI=1S/C36H66O3/c1-7-12-16-20-24-33(25-21-17-13-8-2)28-30-36(32(6)37,35(38)39-11-5)31-29-34(26-22-18-14-9-3)27-23-19-15-10-4/h28-29H,7-27,30-31H2,1-6H3
InChIKeySWCIWFSHNUVSST-UHFFFAOYSA-N
MW546.92 g/mol
LogP11.64
Rot. Bonds27

About ethyl 2-acetyl-5-hexyl-2-(3-hexylnon-2-enyl)undec-4-enoate

ethyl 2-acetyl-5-hexyl-2-(3-hexylnon-2-enyl)undec-4-enoate (PubChem CID 11071655) has the molecular formula C36H66O3 and a molecular weight of 546.92 g/mol. Its IUPAC name is ethyl 2-acetyl-5-hexyl-2-(3-hexylnon-2-enyl)undec-4-enoate.

Molecular Properties

Compound Nameethyl 2-acetyl-5-hexyl-2-(3-hexylnon-2-enyl)undec-4-enoate
PubChem CID11071655
Molecular FormulaC36H66O3
Molecular Weight546.92 g/mol
Exact Mass546.50
IUPAC Nameethyl 2-acetyl-5-hexyl-2-(3-hexylnon-2-enyl)undec-4-enoate
SMILESCCCCCCC(=CCC(CC=C(CCCCCC)CCCCCC)(C(C)=O)C(=O)OCC)CCCCCC
InChIInChI=1S/C36H66O3/c1-7-12-16-20-24-33(25-21-17-13-8-2)28-30-36(32(6)37,35(38)39-11-5)31-29-34(26-22-18-14-9-3)27-23-19-15-10-4/h28-29H,7-27,30-31H2,1-6H3
InChIKeySWCIWFSHNUVSST-UHFFFAOYSA-N
XLogP11.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds27
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.92
LogP ≤ 511.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

4-Hexenoic acid, 2-acetyl-2,5-dimethyl-, ethyl ester
CID 539291
4,8-Decadienoic acid, 2-acetyl-2,5,9-trimethyl-, ethyl ester, (E)-
CID 5363125
(E)-4-Hexenoic acid, 2-acetyl-2-(2-buten-1-yl)-, ethyl ester
CID 5363816
Ethyl 2-octylidene-1-(2,2,2-trifluoroacetyl)cyclopropane-1-carboxylate
CID 73040566
4-Heptenoic acid, 2-acetyl-2-methyl-, ethyl ester, (E)-
CID 5363071
4,8-Decadienoic acid, 2-acetyl-5,9-dimethyl-, ethyl ester, (E)-
CID 5363419
4-Hexenoic acid, 2-acetyl-2-methyl-, ethyl ester, (E)-
CID 5363859
ethyl (2E)-1-acetyl-2-octylidenecyclopropane-1-carboxylate
CID 11680557
ethyl (2Z)-1-acetyl-2-octylidenecyclopropane-1-carboxylate
CID 11346161
ethyl (E)-2-acetyldodec-4-enoate
CID 11807703
ethyl (4E,8E)-2-acetyl-4,8,12-trimethyltrideca-4,8,12-trienoate
CID 71504665
ethyl (4E,8E,12E,16E,20E,24E,28E,32E)-2-acetyl-5,9,13,17,21,25,29,33,37-nonamethyloctatriaconta-4,8,12,16,20,24,28,32,36-nonaenoate
CID 101821982

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetyl-5-hexyl-2-(3-hexylnon-2-enyl)undec-4-enoate?
The IUPAC name of ethyl 2-acetyl-5-hexyl-2-(3-hexylnon-2-enyl)undec-4-enoate (CID 11071655) is ethyl 2-acetyl-5-hexyl-2-(3-hexylnon-2-enyl)undec-4-enoate.
What is the SMILES notation for ethyl 2-acetyl-5-hexyl-2-(3-hexylnon-2-enyl)undec-4-enoate?
The canonical SMILES for ethyl 2-acetyl-5-hexyl-2-(3-hexylnon-2-enyl)undec-4-enoate is CCCCCCC(=CCC(CC=C(CCCCCC)CCCCCC)(C(C)=O)C(=O)OCC)CCCCCC.
What is the InChIKey of ethyl 2-acetyl-5-hexyl-2-(3-hexylnon-2-enyl)undec-4-enoate?
The InChIKey is SWCIWFSHNUVSST-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H66O3/c1-7-12-16-20-24-33(25-21-17-13-8-2)28-30-36(32(6)37,35(38)39-11-5)31-29-34(26-22-18-14-9-3)27-23-19-15-10-4/h28-29H,7-27,30-31H2,1-6H3.
What are the key properties of ethyl 2-acetyl-5-hexyl-2-(3-hexylnon-2-enyl)undec-4-enoate?
ethyl 2-acetyl-5-hexyl-2-(3-hexylnon-2-enyl)undec-4-enoate has a molecular weight of 546.92 g/mol, XLogP of 11.64, 27 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyl-5-hexyl-2-(3-hexylnon-2-enyl)undec-4-enoate is sourced from PubChem (CID 11071655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).