ethyl (Z)-3-methylheptadec-2-enoate

C20H38O2 — CID 11197683

IUPACethyl (Z)-3-methylheptadec-2-enoate
SMILESCCCCCCCCCCCCCC/C(C)=C\C(=O)OCC
InChIInChI=1S/C20H38O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-19(3)18-20(21)22-5-2/h18H,4-17H2,1-3H3/b19-18-
InChIKeyIOADURCGIPITEP-HNENSFHCSA-N
MW310.52 g/mol
LogP6.59
Rot. Bonds15

About ethyl (Z)-3-methylheptadec-2-enoate

ethyl (Z)-3-methylheptadec-2-enoate (PubChem CID 11197683) has the molecular formula C20H38O2 and a molecular weight of 310.52 g/mol. Its IUPAC name is ethyl (Z)-3-methylheptadec-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-methylheptadec-2-enoate
PubChem CID11197683
Molecular FormulaC20H38O2
Molecular Weight310.52 g/mol
Exact Mass310.29
IUPAC Nameethyl (Z)-3-methylheptadec-2-enoate
SMILESCCCCCCCCCCCCCC/C(C)=C\C(=O)OCC
InChIInChI=1S/C20H38O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-19(3)18-20(21)22-5-2/h18H,4-17H2,1-3H3/b19-18-
InChIKeyIOADURCGIPITEP-HNENSFHCSA-N
XLogP6.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.52
LogP ≤ 56.59
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 ethyl (Z)-3-methylheptadec-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

Geranyl Acetate
CID 1549026
Methyl geranate
CID 5365910
Geranyl tiglate
CID 5367785
Neryl acetate
CID 1549025
Ethyl 2-decenoate, (2E)-
CID 5463904
Phytyl acetate
CID 637195
Phytol, acetate
CID 6428538
Farnesyl acetate
CID 94403
Butyl 2-decenoate
CID 5463906
Ethyl 3,7-dimethylocta-2,6-dienoate
CID 114614
Methyl farnesoate
CID 5275508
trans,trans-Farnesyl acetate
CID 638500

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-methylheptadec-2-enoate?
The IUPAC name of ethyl (Z)-3-methylheptadec-2-enoate (CID 11197683) is ethyl (Z)-3-methylheptadec-2-enoate.
What is the SMILES notation for ethyl (Z)-3-methylheptadec-2-enoate?
The canonical SMILES for ethyl (Z)-3-methylheptadec-2-enoate is CCCCCCCCCCCCCC/C(C)=C\C(=O)OCC.
What is the InChIKey of ethyl (Z)-3-methylheptadec-2-enoate?
The InChIKey is IOADURCGIPITEP-HNENSFHCSA-N. The full InChI is InChI=1S/C20H38O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-19(3)18-20(21)22-5-2/h18H,4-17H2,1-3H3/b19-18-.
What are the key properties of ethyl (Z)-3-methylheptadec-2-enoate?
ethyl (Z)-3-methylheptadec-2-enoate has a molecular weight of 310.52 g/mol, XLogP of 6.59, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-methylheptadec-2-enoate is sourced from PubChem (CID 11197683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).