(5,7,7-trimethyl-2-propyloctyl) 2-methylprop-2-enoate

C18H34O2 — CID 18739247

IUPAC(5,7,7-trimethyl-2-propyloctyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CCC)CCC(C)CC(C)(C)C
InChIInChI=1S/C18H34O2/c1-8-9-16(13-20-17(19)14(2)3)11-10-15(4)12-18(5,6)7/h15-16H,2,8-13H2,1,3-7H3
InChIKeyRLKHZARKTSWJHI-UHFFFAOYSA-N
MW282.47 g/mol
LogP5.37
Rot. Bonds9

About (5,7,7-trimethyl-2-propyloctyl) 2-methylprop-2-enoate

(5,7,7-trimethyl-2-propyloctyl) 2-methylprop-2-enoate (PubChem CID 18739247) has the molecular formula C18H34O2 and a molecular weight of 282.47 g/mol. Its IUPAC name is (5,7,7-trimethyl-2-propyloctyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(5,7,7-trimethyl-2-propyloctyl) 2-methylprop-2-enoate
PubChem CID18739247
Molecular FormulaC18H34O2
Molecular Weight282.47 g/mol
Exact Mass282.26
IUPAC Name(5,7,7-trimethyl-2-propyloctyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CCC)CCC(C)CC(C)(C)C
InChIInChI=1S/C18H34O2/c1-8-9-16(13-20-17(19)14(2)3)11-10-15(4)12-18(5,6)7/h15-16H,2,8-13H2,1,3-7H3
InChIKeyRLKHZARKTSWJHI-UHFFFAOYSA-N
XLogP5.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.47
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5,7,7-trimethyl-2-propyloctyl) 2-methylprop-2-enoate?
The IUPAC name of (5,7,7-trimethyl-2-propyloctyl) 2-methylprop-2-enoate (CID 18739247) is (5,7,7-trimethyl-2-propyloctyl) 2-methylprop-2-enoate.
What is the SMILES notation for (5,7,7-trimethyl-2-propyloctyl) 2-methylprop-2-enoate?
The canonical SMILES for (5,7,7-trimethyl-2-propyloctyl) 2-methylprop-2-enoate is C=C(C)C(=O)OCC(CCC)CCC(C)CC(C)(C)C.
What is the InChIKey of (5,7,7-trimethyl-2-propyloctyl) 2-methylprop-2-enoate?
The InChIKey is RLKHZARKTSWJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O2/c1-8-9-16(13-20-17(19)14(2)3)11-10-15(4)12-18(5,6)7/h15-16H,2,8-13H2,1,3-7H3.
What are the key properties of (5,7,7-trimethyl-2-propyloctyl) 2-methylprop-2-enoate?
(5,7,7-trimethyl-2-propyloctyl) 2-methylprop-2-enoate has a molecular weight of 282.47 g/mol, XLogP of 5.37, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5,7,7-trimethyl-2-propyloctyl) 2-methylprop-2-enoate is sourced from PubChem (CID 18739247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).