heptyl (E)-oct-3-enoate

C15H28O2 — CID 91693487

IUPACheptyl (E)-oct-3-enoate
SMILESCCCC/C=C/CC(=O)OCCCCCCC
InChIInChI=1S/C15H28O2/c1-3-5-7-9-11-13-15(16)17-14-12-10-8-6-4-2/h9,11H,3-8,10,12-14H2,1-2H3/b11-9+
InChIKeyUVNAAJIDJCCSLH-PKNBQFBNSA-N
MW240.39 g/mol
LogP4.64
Rot. Bonds11

About heptyl (E)-oct-3-enoate

heptyl (E)-oct-3-enoate (PubChem CID 91693487) has the molecular formula C15H28O2 and a molecular weight of 240.39 g/mol. Its IUPAC name is heptyl (E)-oct-3-enoate.

Molecular Properties

Compound Nameheptyl (E)-oct-3-enoate
PubChem CID91693487
Molecular FormulaC15H28O2
Molecular Weight240.39 g/mol
Exact Mass240.21
IUPAC Nameheptyl (E)-oct-3-enoate
SMILESCCCC/C=C/CC(=O)OCCCCCCC
InChIInChI=1S/C15H28O2/c1-3-5-7-9-11-13-15(16)17-14-12-10-8-6-4-2/h9,11H,3-8,10,12-14H2,1-2H3/b11-9+
InChIKeyUVNAAJIDJCCSLH-PKNBQFBNSA-N
XLogP4.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 54.64
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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Related Compounds

nonyl (E)-oct-3-enoate
CID 91691438
[(E)-octadec-9-enyl] (Z)-tetradec-9-enoate
CID 91750325
hentriacontyl (Z)-tetradec-9-enoate
CID 166098214
tritriacontyl (Z)-tetradec-9-enoate
CID 166098560
octadecyl (E)-hexadec-11-enoate
CID 42607326
octyl (E)-icos-9-enoate
CID 44611210
octadecyl (Z)-hexadec-9-enoate
CID 5365187
pentacosyl icos-13-enoate
CID 166098592
decyl docos-13-enoate
CID 54397897
octyl (E)-octadec-10-enoate
CID 21291230
hexadec-7-enyl tetracosanoate
CID 170849358
tetradecyl hexadec-9-enoate
CID 537017

Frequently Asked Questions

What is the IUPAC name of heptyl (E)-oct-3-enoate?
The IUPAC name of heptyl (E)-oct-3-enoate (CID 91693487) is heptyl (E)-oct-3-enoate.
What is the SMILES notation for heptyl (E)-oct-3-enoate?
The canonical SMILES for heptyl (E)-oct-3-enoate is CCCC/C=C/CC(=O)OCCCCCCC.
What is the InChIKey of heptyl (E)-oct-3-enoate?
The InChIKey is UVNAAJIDJCCSLH-PKNBQFBNSA-N. The full InChI is InChI=1S/C15H28O2/c1-3-5-7-9-11-13-15(16)17-14-12-10-8-6-4-2/h9,11H,3-8,10,12-14H2,1-2H3/b11-9+.
What are the key properties of heptyl (E)-oct-3-enoate?
heptyl (E)-oct-3-enoate has a molecular weight of 240.39 g/mol, XLogP of 4.64, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl (E)-oct-3-enoate is sourced from PubChem (CID 91693487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).