2-methylpropyl (E)-octadec-10-enoate

C22H42O2 — CID 21291237

IUPAC2-methylpropyl (E)-octadec-10-enoate
SMILESCCCCCCC/C=C/CCCCCCCCC(=O)OCC(C)C
InChIInChI=1S/C22H42O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(23)24-20-21(2)3/h10-11,21H,4-9,12-20H2,1-3H3/b11-10+
InChIKeyFDQVHQNKRQUNBM-ZHACJKMWSA-N
MW338.58 g/mol
LogP7.22
Rot. Bonds17

About 2-methylpropyl (E)-octadec-10-enoate

2-methylpropyl (E)-octadec-10-enoate (PubChem CID 21291237) has the molecular formula C22H42O2 and a molecular weight of 338.58 g/mol. Its IUPAC name is 2-methylpropyl (E)-octadec-10-enoate.

Molecular Properties

Compound Name2-methylpropyl (E)-octadec-10-enoate
PubChem CID21291237
Molecular FormulaC22H42O2
Molecular Weight338.58 g/mol
Exact Mass338.32
IUPAC Name2-methylpropyl (E)-octadec-10-enoate
SMILESCCCCCCC/C=C/CCCCCCCCC(=O)OCC(C)C
InChIInChI=1S/C22H42O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(23)24-20-21(2)3/h10-11,21H,4-9,12-20H2,1-3H3/b11-10+
InChIKeyFDQVHQNKRQUNBM-ZHACJKMWSA-N
XLogP7.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.58
LogP ≤ 57.22
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

2-methylpropyl (Z)-octadec-9-enoate;octyl (Z)-octadec-9-enoate
CID 88516259
1-O-[(E)-dec-4-enyl] 10-O-(2-methylpropyl) decanedioate
CID 91742530
1-hexadecanoyloxypropan-2-yl octadec-9-enoate
CID 75075362
2-methoxypropyl octadec-9-enoate
CID 72660437
2-[(E)-octadec-9-enoyl]oxypropyl (E)-octadec-9-enoate
CID 14692903
2-methylpropyl (8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 58356949
2-methylhexyl (Z)-octadec-9-enoate
CID 141301158
[2-hydroxy-3-[(Z)-icos-11-enoyl]oxypropyl] (Z)-icos-11-enoate
CID 131766684
(3-hexadecanoyloxy-2-hydroxypropyl) (E)-octadec-9-enoate
CID 5363257
[2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] octadecanoate
CID 24802520
[(2S)-2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-tetracos-15-enoate
CID 131801909
[3-[(Z)-hexadec-9-enoyl]oxy-2-hydroxypropyl] (Z)-octadec-9-enoate
CID 88832893

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (E)-octadec-10-enoate?
The IUPAC name of 2-methylpropyl (E)-octadec-10-enoate (CID 21291237) is 2-methylpropyl (E)-octadec-10-enoate.
What is the SMILES notation for 2-methylpropyl (E)-octadec-10-enoate?
The canonical SMILES for 2-methylpropyl (E)-octadec-10-enoate is CCCCCCC/C=C/CCCCCCCCC(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl (E)-octadec-10-enoate?
The InChIKey is FDQVHQNKRQUNBM-ZHACJKMWSA-N. The full InChI is InChI=1S/C22H42O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(23)24-20-21(2)3/h10-11,21H,4-9,12-20H2,1-3H3/b11-10+.
What are the key properties of 2-methylpropyl (E)-octadec-10-enoate?
2-methylpropyl (E)-octadec-10-enoate has a molecular weight of 338.58 g/mol, XLogP of 7.22, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (E)-octadec-10-enoate is sourced from PubChem (CID 21291237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).