2-propylheptyl 2,5-dimethyl-6-methylidene-9-propyltetradecanoate

C30H58O2 — CID 138711905

IUPAC2-propylheptyl 2,5-dimethyl-6-methylidene-9-propyltetradecanoate
SMILESC=C(CCC(CCC)CCCCC)C(C)CCC(C)C(=O)OCC(CCC)CCCCC
InChIInChI=1S/C30H58O2/c1-8-12-14-18-28(16-10-3)23-22-26(6)25(5)20-21-27(7)30(31)32-24-29(17-11-4)19-15-13-9-2/h25,27-29H,6,8-24H2,1-5,7H3
InChIKeyLBDXUTOVFRCJGY-UHFFFAOYSA-N
MW450.79 g/mol
LogP9.91
Rot. Bonds22

About 2-propylheptyl 2,5-dimethyl-6-methylidene-9-propyltetradecanoate

2-propylheptyl 2,5-dimethyl-6-methylidene-9-propyltetradecanoate (PubChem CID 138711905) has the molecular formula C30H58O2 and a molecular weight of 450.79 g/mol. Its IUPAC name is 2-propylheptyl 2,5-dimethyl-6-methylidene-9-propyltetradecanoate.

Molecular Properties

Compound Name2-propylheptyl 2,5-dimethyl-6-methylidene-9-propyltetradecanoate
PubChem CID138711905
Molecular FormulaC30H58O2
Molecular Weight450.79 g/mol
Exact Mass450.44
IUPAC Name2-propylheptyl 2,5-dimethyl-6-methylidene-9-propyltetradecanoate
SMILESC=C(CCC(CCC)CCCCC)C(C)CCC(C)C(=O)OCC(CCC)CCCCC
InChIInChI=1S/C30H58O2/c1-8-12-14-18-28(16-10-3)23-22-26(6)25(5)20-21-27(7)30(31)32-24-29(17-11-4)19-15-13-9-2/h25,27-29H,6,8-24H2,1-5,7H3
InChIKeyLBDXUTOVFRCJGY-UHFFFAOYSA-N
XLogP9.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.79
LogP ≤ 59.91
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 2-propylheptyl 2,5-dimethyl-6-methylidene-9-propyltetradecanoate?
The IUPAC name of 2-propylheptyl 2,5-dimethyl-6-methylidene-9-propyltetradecanoate (CID 138711905) is 2-propylheptyl 2,5-dimethyl-6-methylidene-9-propyltetradecanoate.
What is the SMILES notation for 2-propylheptyl 2,5-dimethyl-6-methylidene-9-propyltetradecanoate?
The canonical SMILES for 2-propylheptyl 2,5-dimethyl-6-methylidene-9-propyltetradecanoate is C=C(CCC(CCC)CCCCC)C(C)CCC(C)C(=O)OCC(CCC)CCCCC.
What is the InChIKey of 2-propylheptyl 2,5-dimethyl-6-methylidene-9-propyltetradecanoate?
The InChIKey is LBDXUTOVFRCJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H58O2/c1-8-12-14-18-28(16-10-3)23-22-26(6)25(5)20-21-27(7)30(31)32-24-29(17-11-4)19-15-13-9-2/h25,27-29H,6,8-24H2,1-5,7H3.
What are the key properties of 2-propylheptyl 2,5-dimethyl-6-methylidene-9-propyltetradecanoate?
2-propylheptyl 2,5-dimethyl-6-methylidene-9-propyltetradecanoate has a molecular weight of 450.79 g/mol, XLogP of 9.91, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propylheptyl 2,5-dimethyl-6-methylidene-9-propyltetradecanoate is sourced from PubChem (CID 138711905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).