3-methylbutan-2-yl (E)-15-methylhenicos-13-enoate

C27H52O2 — CID 129129467

IUPAC3-methylbutan-2-yl (E)-15-methylhenicos-13-enoate
SMILESCCCCCCC(C)/C=C/CCCCCCCCCCCC(=O)OC(C)C(C)C
InChIInChI=1S/C27H52O2/c1-6-7-8-18-21-25(4)22-19-16-14-12-10-9-11-13-15-17-20-23-27(28)29-26(5)24(2)3/h19,22,24-26H,6-18,20-21,23H2,1-5H3/b22-19+
InChIKeySYPATHUSDYKODC-ZBJSNUHESA-N
MW408.71 g/mol
LogP9.03
Rot. Bonds20

About 3-methylbutan-2-yl (E)-15-methylhenicos-13-enoate

3-methylbutan-2-yl (E)-15-methylhenicos-13-enoate (PubChem CID 129129467) has the molecular formula C27H52O2 and a molecular weight of 408.71 g/mol. Its IUPAC name is 3-methylbutan-2-yl (E)-15-methylhenicos-13-enoate.

Molecular Properties

Compound Name3-methylbutan-2-yl (E)-15-methylhenicos-13-enoate
PubChem CID129129467
Molecular FormulaC27H52O2
Molecular Weight408.71 g/mol
Exact Mass408.40
IUPAC Name3-methylbutan-2-yl (E)-15-methylhenicos-13-enoate
SMILESCCCCCCC(C)/C=C/CCCCCCCCCCCC(=O)OC(C)C(C)C
InChIInChI=1S/C27H52O2/c1-6-7-8-18-21-25(4)22-19-16-14-12-10-9-11-13-15-17-20-23-27(28)29-26(5)24(2)3/h19,22,24-26H,6-18,20-21,23H2,1-5H3/b22-19+
InChIKeySYPATHUSDYKODC-ZBJSNUHESA-N
XLogP9.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.71
LogP ≤ 59.03
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

3-methylbutan-2-yl (Z)-octadec-9-enoate
CID 58096461
1-octadec-9-enoyloxybutyl octadec-9-enoate
CID 54119316
3-methylbutan-2-yl icosanoate
CID 58052123
[(2S)-3-methylbutan-2-yl] octanoate
CID 118411407
(1-ethoxy-3-methyl-1-oxobutan-2-yl) (Z)-11-methylpentadec-9-enoate
CID 58356845
9-methylnonadec-10-enoic acid
CID 57288184
(E,11S)-11-methyltricos-9-ene
CID 163215390
6-methyltetracos-4-enoic acid
CID 173102051
icosan-9-yl (Z)-docos-13-enoate
CID 25125275
1-[(Z)-octadec-9-enoyl]oxypentyl (Z)-octadec-9-enoate
CID 141044685
(Z)-8-dodecanoyloxyheptadec-9-enoic acid
CID 138124028
(Z)-8-octanoyloxyhexadec-9-enoic acid
CID 138206597

Frequently Asked Questions

What is the IUPAC name of 3-methylbutan-2-yl (E)-15-methylhenicos-13-enoate?
The IUPAC name of 3-methylbutan-2-yl (E)-15-methylhenicos-13-enoate (CID 129129467) is 3-methylbutan-2-yl (E)-15-methylhenicos-13-enoate.
What is the SMILES notation for 3-methylbutan-2-yl (E)-15-methylhenicos-13-enoate?
The canonical SMILES for 3-methylbutan-2-yl (E)-15-methylhenicos-13-enoate is CCCCCCC(C)/C=C/CCCCCCCCCCCC(=O)OC(C)C(C)C.
What is the InChIKey of 3-methylbutan-2-yl (E)-15-methylhenicos-13-enoate?
The InChIKey is SYPATHUSDYKODC-ZBJSNUHESA-N. The full InChI is InChI=1S/C27H52O2/c1-6-7-8-18-21-25(4)22-19-16-14-12-10-9-11-13-15-17-20-23-27(28)29-26(5)24(2)3/h19,22,24-26H,6-18,20-21,23H2,1-5H3/b22-19+.
What are the key properties of 3-methylbutan-2-yl (E)-15-methylhenicos-13-enoate?
3-methylbutan-2-yl (E)-15-methylhenicos-13-enoate has a molecular weight of 408.71 g/mol, XLogP of 9.03, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutan-2-yl (E)-15-methylhenicos-13-enoate is sourced from PubChem (CID 129129467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).