3-ethylheptan-3-yl 4-methyl-2-propan-2-ylidenepent-3-enoate

C18H32O2 — CID 89417545

IUPAC3-ethylheptan-3-yl 4-methyl-2-propan-2-ylidenepent-3-enoate
SMILESCCCCC(CC)(CC)OC(=O)C(C=C(C)C)=C(C)C
InChIInChI=1S/C18H32O2/c1-8-11-12-18(9-2,10-3)20-17(19)16(15(6)7)13-14(4)5/h13H,8-12H2,1-7H3
InChIKeyXNNAORKQBUISKT-UHFFFAOYSA-N
MW280.45 g/mol
LogP5.58
Rot. Bonds8

About 3-ethylheptan-3-yl 4-methyl-2-propan-2-ylidenepent-3-enoate

3-ethylheptan-3-yl 4-methyl-2-propan-2-ylidenepent-3-enoate (PubChem CID 89417545) has the molecular formula C18H32O2 and a molecular weight of 280.45 g/mol. Its IUPAC name is 3-ethylheptan-3-yl 4-methyl-2-propan-2-ylidenepent-3-enoate.

Molecular Properties

Compound Name3-ethylheptan-3-yl 4-methyl-2-propan-2-ylidenepent-3-enoate
PubChem CID89417545
Molecular FormulaC18H32O2
Molecular Weight280.45 g/mol
Exact Mass280.24
IUPAC Name3-ethylheptan-3-yl 4-methyl-2-propan-2-ylidenepent-3-enoate
SMILESCCCCC(CC)(CC)OC(=O)C(C=C(C)C)=C(C)C
InChIInChI=1S/C18H32O2/c1-8-11-12-18(9-2,10-3)20-17(19)16(15(6)7)13-14(4)5/h13H,8-12H2,1-7H3
InChIKeyXNNAORKQBUISKT-UHFFFAOYSA-N
XLogP5.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.45
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethylheptan-3-yl 4-methyl-2-propan-2-ylidenepent-3-enoate?
The IUPAC name of 3-ethylheptan-3-yl 4-methyl-2-propan-2-ylidenepent-3-enoate (CID 89417545) is 3-ethylheptan-3-yl 4-methyl-2-propan-2-ylidenepent-3-enoate.
What is the SMILES notation for 3-ethylheptan-3-yl 4-methyl-2-propan-2-ylidenepent-3-enoate?
The canonical SMILES for 3-ethylheptan-3-yl 4-methyl-2-propan-2-ylidenepent-3-enoate is CCCCC(CC)(CC)OC(=O)C(C=C(C)C)=C(C)C.
What is the InChIKey of 3-ethylheptan-3-yl 4-methyl-2-propan-2-ylidenepent-3-enoate?
The InChIKey is XNNAORKQBUISKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O2/c1-8-11-12-18(9-2,10-3)20-17(19)16(15(6)7)13-14(4)5/h13H,8-12H2,1-7H3.
What are the key properties of 3-ethylheptan-3-yl 4-methyl-2-propan-2-ylidenepent-3-enoate?
3-ethylheptan-3-yl 4-methyl-2-propan-2-ylidenepent-3-enoate has a molecular weight of 280.45 g/mol, XLogP of 5.58, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylheptan-3-yl 4-methyl-2-propan-2-ylidenepent-3-enoate is sourced from PubChem (CID 89417545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).