octyl 2-methyldec-9-enoate

C19H36O2 — CID 21313278

IUPACoctyl 2-methyldec-9-enoate
SMILESC=CCCCCCCC(C)C(=O)OCCCCCCCC
InChIInChI=1S/C19H36O2/c1-4-6-8-10-12-14-16-18(3)19(20)21-17-15-13-11-9-7-5-2/h4,18H,1,5-17H2,2-3H3
InChIKeyOZHFOIDEVSIZNA-UHFFFAOYSA-N
MW296.49 g/mol
LogP6.05
Rot. Bonds15

About octyl 2-methyldec-9-enoate

octyl 2-methyldec-9-enoate (PubChem CID 21313278) has the molecular formula C19H36O2 and a molecular weight of 296.49 g/mol. Its IUPAC name is octyl 2-methyldec-9-enoate.

Molecular Properties

Compound Nameoctyl 2-methyldec-9-enoate
PubChem CID21313278
Molecular FormulaC19H36O2
Molecular Weight296.49 g/mol
Exact Mass296.27
IUPAC Nameoctyl 2-methyldec-9-enoate
SMILESC=CCCCCCCC(C)C(=O)OCCCCCCCC
InChIInChI=1S/C19H36O2/c1-4-6-8-10-12-14-16-18(3)19(20)21-17-15-13-11-9-7-5-2/h4,18H,1,5-17H2,2-3H3
InChIKeyOZHFOIDEVSIZNA-UHFFFAOYSA-N
XLogP6.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.49
LogP ≤ 56.05
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 octyl 2-methyldec-9-enoate?
The IUPAC name of octyl 2-methyldec-9-enoate (CID 21313278) is octyl 2-methyldec-9-enoate.
What is the SMILES notation for octyl 2-methyldec-9-enoate?
The canonical SMILES for octyl 2-methyldec-9-enoate is C=CCCCCCCC(C)C(=O)OCCCCCCCC.
What is the InChIKey of octyl 2-methyldec-9-enoate?
The InChIKey is OZHFOIDEVSIZNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O2/c1-4-6-8-10-12-14-16-18(3)19(20)21-17-15-13-11-9-7-5-2/h4,18H,1,5-17H2,2-3H3.
What are the key properties of octyl 2-methyldec-9-enoate?
octyl 2-methyldec-9-enoate has a molecular weight of 296.49 g/mol, XLogP of 6.05, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-methyldec-9-enoate is sourced from PubChem (CID 21313278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).