ethyl 3-methyl-2-propan-2-yloct-7-enoate

C14H26O2 — CID 87481863

IUPACethyl 3-methyl-2-propan-2-yloct-7-enoate
SMILESC=CCCCC(C)C(C(=O)OCC)C(C)C
InChIInChI=1S/C14H26O2/c1-6-8-9-10-12(5)13(11(3)4)14(15)16-7-2/h6,11-13H,1,7-10H2,2-5H3
InChIKeyJJVJZIFTNSODJU-UHFFFAOYSA-N
MW226.36 g/mol
LogP3.81
Rot. Bonds8

About ethyl 3-methyl-2-propan-2-yloct-7-enoate

ethyl 3-methyl-2-propan-2-yloct-7-enoate (PubChem CID 87481863) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is ethyl 3-methyl-2-propan-2-yloct-7-enoate.

Molecular Properties

Compound Nameethyl 3-methyl-2-propan-2-yloct-7-enoate
PubChem CID87481863
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Nameethyl 3-methyl-2-propan-2-yloct-7-enoate
SMILESC=CCCCC(C)C(C(=O)OCC)C(C)C
InChIInChI=1S/C14H26O2/c1-6-8-9-10-12(5)13(11(3)4)14(15)16-7-2/h6,11-13H,1,7-10H2,2-5H3
InChIKeyJJVJZIFTNSODJU-UHFFFAOYSA-N
XLogP3.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 53.81
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 ethyl 3-methyl-2-propan-2-yloct-7-enoate?
The IUPAC name of ethyl 3-methyl-2-propan-2-yloct-7-enoate (CID 87481863) is ethyl 3-methyl-2-propan-2-yloct-7-enoate.
What is the SMILES notation for ethyl 3-methyl-2-propan-2-yloct-7-enoate?
The canonical SMILES for ethyl 3-methyl-2-propan-2-yloct-7-enoate is C=CCCCC(C)C(C(=O)OCC)C(C)C.
What is the InChIKey of ethyl 3-methyl-2-propan-2-yloct-7-enoate?
The InChIKey is JJVJZIFTNSODJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2/c1-6-8-9-10-12(5)13(11(3)4)14(15)16-7-2/h6,11-13H,1,7-10H2,2-5H3.
What are the key properties of ethyl 3-methyl-2-propan-2-yloct-7-enoate?
ethyl 3-methyl-2-propan-2-yloct-7-enoate has a molecular weight of 226.36 g/mol, XLogP of 3.81, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-2-propan-2-yloct-7-enoate is sourced from PubChem (CID 87481863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).