2,4-dimethylpentan-3-yl (Z)-5-methylundec-3-enoate

C19H36O2 — CID 88882000

IUPAC2,4-dimethylpentan-3-yl (Z)-5-methylundec-3-enoate
SMILESCCCCCCC(C)/C=C\CC(=O)OC(C(C)C)C(C)C
InChIInChI=1S/C19H36O2/c1-7-8-9-10-12-17(6)13-11-14-18(20)21-19(15(2)3)16(4)5/h11,13,15-17,19H,7-10,12,14H2,1-6H3/b13-11-
InChIKeySYJPGDOLGMULEO-QBFSEMIESA-N
MW296.50 g/mol
LogP5.76
Rot. Bonds11

About 2,4-dimethylpentan-3-yl (Z)-5-methylundec-3-enoate

2,4-dimethylpentan-3-yl (Z)-5-methylundec-3-enoate (PubChem CID 88882000) has the molecular formula C19H36O2 and a molecular weight of 296.50 g/mol. Its IUPAC name is 2,4-dimethylpentan-3-yl (Z)-5-methylundec-3-enoate.

Molecular Properties

Compound Name2,4-dimethylpentan-3-yl (Z)-5-methylundec-3-enoate
PubChem CID88882000
Molecular FormulaC19H36O2
Molecular Weight296.50 g/mol
Exact Mass296.27
IUPAC Name2,4-dimethylpentan-3-yl (Z)-5-methylundec-3-enoate
SMILESCCCCCCC(C)/C=C\CC(=O)OC(C(C)C)C(C)C
InChIInChI=1S/C19H36O2/c1-7-8-9-10-12-17(6)13-11-14-18(20)21-19(15(2)3)16(4)5/h11,13,15-17,19H,7-10,12,14H2,1-6H3/b13-11-
InChIKeySYJPGDOLGMULEO-QBFSEMIESA-N
XLogP5.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.50
LogP ≤ 55.76
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

(E)-7-methyltridec-5-en-3-one
CID 89048290
2,4-dimethylpentan-3-yl decanoate
CID 58052157
3-methylbutan-2-yl (E)-15-methylhenicos-13-enoate
CID 129129467
[(2S)-2-hydroxy-3-phosphonooxypropyl] (Z)-5-methylundec-3-enoate
CID 126502331
[(Z)-4-methyldec-2-enyl] 2-methylpentan-3-yl carbonate
CID 88881986
(E)-5-methyldodec-3-ene
CID 173194511
6-methyltetracos-4-enoic acid
CID 173102051
[(Z)-4-methyldec-2-enyl] 2,2,4-trimethylpentan-3-yl carbonate
CID 88928657
7-methylhexadec-5-ene
CID 150059561
(E,11S)-11-methyltricos-9-ene
CID 163215390
(E)-10-methylheptadec-8-ene
CID 10923034
5-O-(2,4-dimethylpentan-3-yl) 1-O-tridecyl pentanedioate
CID 91706147

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethylpentan-3-yl (Z)-5-methylundec-3-enoate?
The IUPAC name of 2,4-dimethylpentan-3-yl (Z)-5-methylundec-3-enoate (CID 88882000) is 2,4-dimethylpentan-3-yl (Z)-5-methylundec-3-enoate.
What is the SMILES notation for 2,4-dimethylpentan-3-yl (Z)-5-methylundec-3-enoate?
The canonical SMILES for 2,4-dimethylpentan-3-yl (Z)-5-methylundec-3-enoate is CCCCCCC(C)/C=C\CC(=O)OC(C(C)C)C(C)C.
What is the InChIKey of 2,4-dimethylpentan-3-yl (Z)-5-methylundec-3-enoate?
The InChIKey is SYJPGDOLGMULEO-QBFSEMIESA-N. The full InChI is InChI=1S/C19H36O2/c1-7-8-9-10-12-17(6)13-11-14-18(20)21-19(15(2)3)16(4)5/h11,13,15-17,19H,7-10,12,14H2,1-6H3/b13-11-.
What are the key properties of 2,4-dimethylpentan-3-yl (Z)-5-methylundec-3-enoate?
2,4-dimethylpentan-3-yl (Z)-5-methylundec-3-enoate has a molecular weight of 296.50 g/mol, XLogP of 5.76, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethylpentan-3-yl (Z)-5-methylundec-3-enoate is sourced from PubChem (CID 88882000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).