3,5,5-trimethylhexyl (Z)-octadec-9-enoate

C27H52O2 — CID 6433027

IUPAC3,5,5-trimethylhexyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCC(C)CC(C)(C)C
InChIInChI=1S/C27H52O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(28)29-23-22-25(2)24-27(3,4)5/h13-14,25H,6-12,15-24H2,1-5H3/b14-13-
InChIKeyNDUUAOMVVPFOQX-YPKPFQOOSA-N
MW408.71 g/mol
LogP9.03
Rot. Bonds19

About 3,5,5-trimethylhexyl (Z)-octadec-9-enoate

3,5,5-trimethylhexyl (Z)-octadec-9-enoate (PubChem CID 6433027) has the molecular formula C27H52O2 and a molecular weight of 408.71 g/mol. Its IUPAC name is 3,5,5-trimethylhexyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Name3,5,5-trimethylhexyl (Z)-octadec-9-enoate
PubChem CID6433027
Molecular FormulaC27H52O2
Molecular Weight408.71 g/mol
Exact Mass408.40
IUPAC Name3,5,5-trimethylhexyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCC(C)CC(C)(C)C
InChIInChI=1S/C27H52O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(28)29-23-22-25(2)24-27(3,4)5/h13-14,25H,6-12,15-24H2,1-5H3/b14-13-
InChIKeyNDUUAOMVVPFOQX-YPKPFQOOSA-N
XLogP9.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
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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Frequently Asked Questions

What is the IUPAC name of 3,5,5-trimethylhexyl (Z)-octadec-9-enoate?
The IUPAC name of 3,5,5-trimethylhexyl (Z)-octadec-9-enoate (CID 6433027) is 3,5,5-trimethylhexyl (Z)-octadec-9-enoate.
What is the SMILES notation for 3,5,5-trimethylhexyl (Z)-octadec-9-enoate?
The canonical SMILES for 3,5,5-trimethylhexyl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCCC(C)CC(C)(C)C.
What is the InChIKey of 3,5,5-trimethylhexyl (Z)-octadec-9-enoate?
The InChIKey is NDUUAOMVVPFOQX-YPKPFQOOSA-N. The full InChI is InChI=1S/C27H52O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(28)29-23-22-25(2)24-27(3,4)5/h13-14,25H,6-12,15-24H2,1-5H3/b14-13-.
What are the key properties of 3,5,5-trimethylhexyl (Z)-octadec-9-enoate?
3,5,5-trimethylhexyl (Z)-octadec-9-enoate has a molecular weight of 408.71 g/mol, XLogP of 9.03, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,5-trimethylhexyl (Z)-octadec-9-enoate is sourced from PubChem (CID 6433027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).