4-methylpentyl 2-ethyloct-2-enoate

C16H30O2 — CID 175129437

IUPAC4-methylpentyl 2-ethyloct-2-enoate
SMILESCCCCCC=C(CC)C(=O)OCCCC(C)C
InChIInChI=1S/C16H30O2/c1-5-7-8-9-12-15(6-2)16(17)18-13-10-11-14(3)4/h12,14H,5-11,13H2,1-4H3
InChIKeyGLJICTZVPKBXJE-UHFFFAOYSA-N
MW254.41 g/mol
LogP4.88
Rot. Bonds10

About 4-methylpentyl 2-ethyloct-2-enoate

4-methylpentyl 2-ethyloct-2-enoate (PubChem CID 175129437) has the molecular formula C16H30O2 and a molecular weight of 254.41 g/mol. Its IUPAC name is 4-methylpentyl 2-ethyloct-2-enoate.

Molecular Properties

Compound Name4-methylpentyl 2-ethyloct-2-enoate
PubChem CID175129437
Molecular FormulaC16H30O2
Molecular Weight254.41 g/mol
Exact Mass254.22
IUPAC Name4-methylpentyl 2-ethyloct-2-enoate
SMILESCCCCCC=C(CC)C(=O)OCCCC(C)C
InChIInChI=1S/C16H30O2/c1-5-7-8-9-12-15(6-2)16(17)18-13-10-11-14(3)4/h12,14H,5-11,13H2,1-4H3
InChIKeyGLJICTZVPKBXJE-UHFFFAOYSA-N
XLogP4.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.41
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-methylpentyl 2-ethyloct-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propyl 2-ethyldodec-2-enoate
CID 175495341
octyl 2-butylpentadec-2-enoate
CID 57047688
bis(4-methylpentyl) oxalate
CID 6420411
heptyl 2-ethylpent-2-enoate
CID 175495324
2-methylprop-2-enoic acid;propyl 2-ethyldodec-2-enoate
CID 175495340
methyl (E)-2-ethyldec-2-enoate
CID 25232141
dodecyl 2-pentylidenedecanoate
CID 173439479
decyl (E)-2-ethylbut-2-enoate
CID 164546681
2-O-(2-methylpropyl) 1-O-pentyl oxalate
CID 6420703
1-O-decyl 4-O-(4-methylpentyl) butanedioate
CID 91702254
dodecyl 2-methylhenicos-2-enoate
CID 57172953
icosyl 2-methyltricos-2-enoate
CID 90881383

Frequently Asked Questions

What is the IUPAC name of 4-methylpentyl 2-ethyloct-2-enoate?
The IUPAC name of 4-methylpentyl 2-ethyloct-2-enoate (CID 175129437) is 4-methylpentyl 2-ethyloct-2-enoate.
What is the SMILES notation for 4-methylpentyl 2-ethyloct-2-enoate?
The canonical SMILES for 4-methylpentyl 2-ethyloct-2-enoate is CCCCCC=C(CC)C(=O)OCCCC(C)C.
What is the InChIKey of 4-methylpentyl 2-ethyloct-2-enoate?
The InChIKey is GLJICTZVPKBXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O2/c1-5-7-8-9-12-15(6-2)16(17)18-13-10-11-14(3)4/h12,14H,5-11,13H2,1-4H3.
What are the key properties of 4-methylpentyl 2-ethyloct-2-enoate?
4-methylpentyl 2-ethyloct-2-enoate has a molecular weight of 254.41 g/mol, XLogP of 4.88, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl 2-ethyloct-2-enoate is sourced from PubChem (CID 175129437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).