butyl (Z)-2,4,6,8-tetramethylhexacos-17-enoate

C34H66O2 — CID 140702492

IUPACbutyl (Z)-2,4,6,8-tetramethylhexacos-17-enoate
SMILESCCCCCCCC/C=C\CCCCCCCCC(C)CC(C)CC(C)CC(C)C(=O)OCCCC
InChIInChI=1S/C34H66O2/c1-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-30(3)27-31(4)28-32(5)29-33(6)34(35)36-26-10-8-2/h16-17,30-33H,7-15,18-29H2,1-6H3/b17-16-
InChIKeyVKKCBDIPQXTSTG-MSUUIHNZSA-N
MW506.90 g/mol
LogP11.47
Rot. Bonds26

About butyl (Z)-2,4,6,8-tetramethylhexacos-17-enoate

butyl (Z)-2,4,6,8-tetramethylhexacos-17-enoate (PubChem CID 140702492) has the molecular formula C34H66O2 and a molecular weight of 506.90 g/mol. Its IUPAC name is butyl (Z)-2,4,6,8-tetramethylhexacos-17-enoate.

Molecular Properties

Compound Namebutyl (Z)-2,4,6,8-tetramethylhexacos-17-enoate
PubChem CID140702492
Molecular FormulaC34H66O2
Molecular Weight506.90 g/mol
Exact Mass506.51
IUPAC Namebutyl (Z)-2,4,6,8-tetramethylhexacos-17-enoate
SMILESCCCCCCCC/C=C\CCCCCCCCC(C)CC(C)CC(C)CC(C)C(=O)OCCCC
InChIInChI=1S/C34H66O2/c1-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-30(3)27-31(4)28-32(5)29-33(6)34(35)36-26-10-8-2/h16-17,30-33H,7-15,18-29H2,1-6H3/b17-16-
InChIKeyVKKCBDIPQXTSTG-MSUUIHNZSA-N
XLogP11.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.90
LogP ≤ 511.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

dodecyl (Z)-2,4,6,8-tetramethylhexacos-19-enoate
CID 118876492
pentyl (E)-2,4,6,8-tetramethyltetracos-17-enoate
CID 90426174
butyl 2,4,6,8-tetramethyltriacontanoate
CID 90425788
octadecyl (2R,4R,6R)-2,4,6-trimethyloctanoate
CID 162928818
butyl 2-methyloctanoate
CID 54180722
bis(octadec-9-enyl) 2-methylbutanedioate
CID 90756490
octyl (Z)-2-dodecyloctadec-9-enoate
CID 154635313
dodecyl (Z)-2-octyloctadec-9-enoate
CID 11192280
14-methylhexadecyl (E)-docos-13-enoate
CID 166098058
15-methylheptadecyl (Z)-octadec-9-enoate
CID 166098449
16-methyloctadecyl tetracos-15-enoate
CID 166098386
17-methylnonadecyl docos-13-enoate
CID 166097923

Frequently Asked Questions

What is the IUPAC name of butyl (Z)-2,4,6,8-tetramethylhexacos-17-enoate?
The IUPAC name of butyl (Z)-2,4,6,8-tetramethylhexacos-17-enoate (CID 140702492) is butyl (Z)-2,4,6,8-tetramethylhexacos-17-enoate.
What is the SMILES notation for butyl (Z)-2,4,6,8-tetramethylhexacos-17-enoate?
The canonical SMILES for butyl (Z)-2,4,6,8-tetramethylhexacos-17-enoate is CCCCCCCC/C=C\CCCCCCCCC(C)CC(C)CC(C)CC(C)C(=O)OCCCC.
What is the InChIKey of butyl (Z)-2,4,6,8-tetramethylhexacos-17-enoate?
The InChIKey is VKKCBDIPQXTSTG-MSUUIHNZSA-N. The full InChI is InChI=1S/C34H66O2/c1-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-30(3)27-31(4)28-32(5)29-33(6)34(35)36-26-10-8-2/h16-17,30-33H,7-15,18-29H2,1-6H3/b17-16-.
What are the key properties of butyl (Z)-2,4,6,8-tetramethylhexacos-17-enoate?
butyl (Z)-2,4,6,8-tetramethylhexacos-17-enoate has a molecular weight of 506.90 g/mol, XLogP of 11.47, 26 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (Z)-2,4,6,8-tetramethylhexacos-17-enoate is sourced from PubChem (CID 140702492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).