2,3-dimethylbutan-2-yl (Z)-octadec-9-enoate

C24H46O2 — CID 87881240

IUPAC2,3-dimethylbutan-2-yl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(C)(C)C(C)C
InChIInChI=1S/C24H46O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(25)26-24(4,5)22(2)3/h13-14,22H,6-12,15-21H2,1-5H3/b14-13-
InChIKeyDKIRRTYBAHOTMW-YPKPFQOOSA-N
MW366.63 g/mol
LogP8.00
Rot. Bonds17

About 2,3-dimethylbutan-2-yl (Z)-octadec-9-enoate

2,3-dimethylbutan-2-yl (Z)-octadec-9-enoate (PubChem CID 87881240) has the molecular formula C24H46O2 and a molecular weight of 366.63 g/mol. Its IUPAC name is 2,3-dimethylbutan-2-yl (Z)-octadec-9-enoate.

Molecular Properties

Compound Name2,3-dimethylbutan-2-yl (Z)-octadec-9-enoate
PubChem CID87881240
Molecular FormulaC24H46O2
Molecular Weight366.63 g/mol
Exact Mass366.35
IUPAC Name2,3-dimethylbutan-2-yl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(C)(C)C(C)C
InChIInChI=1S/C24H46O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(25)26-24(4,5)22(2)3/h13-14,22H,6-12,15-21H2,1-5H3/b14-13-
InChIKeyDKIRRTYBAHOTMW-YPKPFQOOSA-N
XLogP8.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.63
LogP ≤ 58.00
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

tert-butyl (Z)-triacont-21-enoate
CID 132563275
2,4-dimethylheptan-2-yl (Z)-octadec-9-enoate
CID 166045709
2,4-dimethyloctan-2-yl (Z)-octadec-9-enoate
CID 166045714
dodecan-1-ol;octadec-9-en-1-ol;octan-1-ol;propan-2-yl hexadecanoate
CID 173235409
(1,1-dihydroxy-2-methyldodecyl) (Z)-octadec-9-enoate
CID 141220667
3,3-bis[[(Z)-octadec-9-enoyl]oxy]pentan-2-yl-hydroxy-dimethylazanium
CID 87112354
2,3,4-trimethylpentan-2-yl decanoate
CID 593129
10-hydroxydecanoyl octadec-9-enoate
CID 154118243
propan-2-yl (Z)-tetradec-6-enoate
CID 139925977
[(Z)-octadec-9-enoyl] pentacosanoate
CID 170168004
hexadecanoyl octadec-9-enoate
CID 54275429
[(Z)-hexadec-9-enoyl] hexadec-9-enoate
CID 173136221

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylbutan-2-yl (Z)-octadec-9-enoate?
The IUPAC name of 2,3-dimethylbutan-2-yl (Z)-octadec-9-enoate (CID 87881240) is 2,3-dimethylbutan-2-yl (Z)-octadec-9-enoate.
What is the SMILES notation for 2,3-dimethylbutan-2-yl (Z)-octadec-9-enoate?
The canonical SMILES for 2,3-dimethylbutan-2-yl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OC(C)(C)C(C)C.
What is the InChIKey of 2,3-dimethylbutan-2-yl (Z)-octadec-9-enoate?
The InChIKey is DKIRRTYBAHOTMW-YPKPFQOOSA-N. The full InChI is InChI=1S/C24H46O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(25)26-24(4,5)22(2)3/h13-14,22H,6-12,15-21H2,1-5H3/b14-13-.
What are the key properties of 2,3-dimethylbutan-2-yl (Z)-octadec-9-enoate?
2,3-dimethylbutan-2-yl (Z)-octadec-9-enoate has a molecular weight of 366.63 g/mol, XLogP of 8.00, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylbutan-2-yl (Z)-octadec-9-enoate is sourced from PubChem (CID 87881240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).