butyl (E)-6-methylnon-5-enoate

C14H26O2 — CID 88848772

IUPACbutyl (E)-6-methylnon-5-enoate
SMILESCCCCOC(=O)CCC/C=C(\C)CCC
InChIInChI=1S/C14H26O2/c1-4-6-12-16-14(15)11-8-7-10-13(3)9-5-2/h10H,4-9,11-12H2,1-3H3/b13-10+
InChIKeyHCKIMEBCVZMMCJ-JLHYYAGUSA-N
MW226.36 g/mol
LogP4.25
Rot. Bonds9

About butyl (E)-6-methylnon-5-enoate

butyl (E)-6-methylnon-5-enoate (PubChem CID 88848772) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is butyl (E)-6-methylnon-5-enoate.

Molecular Properties

Compound Namebutyl (E)-6-methylnon-5-enoate
PubChem CID88848772
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Namebutyl (E)-6-methylnon-5-enoate
SMILESCCCCOC(=O)CCC/C=C(\C)CCC
InChIInChI=1S/C14H26O2/c1-4-6-12-16-14(15)11-8-7-10-13(3)9-5-2/h10H,4-9,11-12H2,1-3H3/b13-10+
InChIKeyHCKIMEBCVZMMCJ-JLHYYAGUSA-N
XLogP4.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 54.25
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

butyl undec-5-enoate
CID 123460322
dibutyl heptadecanedioate
CID 87117348
butyl dodecanoate;stannane
CID 173127459
butyl hexanoate;λ2-stannane
CID 174326470
butyl nonadecanoate
CID 3015296
butyl octadecanoate;stannane
CID 173304092
butyl pentacosanoate
CID 54548273
1-O-butyl 4-O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] butanedioate;1-O-pentyl 4-O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] butanedioate;1-O-propyl 4-O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] butanedioate
CID 161328347
1-O-pentyl 4-O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] butanedioate
CID 118506626
butyl 10-oxoundecanoate
CID 123682866
butyl tetradec-6-enoate
CID 123290881
butyl (Z)-docos-13-enoate
CID 6436513

Frequently Asked Questions

What is the IUPAC name of butyl (E)-6-methylnon-5-enoate?
The IUPAC name of butyl (E)-6-methylnon-5-enoate (CID 88848772) is butyl (E)-6-methylnon-5-enoate.
What is the SMILES notation for butyl (E)-6-methylnon-5-enoate?
The canonical SMILES for butyl (E)-6-methylnon-5-enoate is CCCCOC(=O)CCC/C=C(\C)CCC.
What is the InChIKey of butyl (E)-6-methylnon-5-enoate?
The InChIKey is HCKIMEBCVZMMCJ-JLHYYAGUSA-N. The full InChI is InChI=1S/C14H26O2/c1-4-6-12-16-14(15)11-8-7-10-13(3)9-5-2/h10H,4-9,11-12H2,1-3H3/b13-10+.
What are the key properties of butyl (E)-6-methylnon-5-enoate?
butyl (E)-6-methylnon-5-enoate has a molecular weight of 226.36 g/mol, XLogP of 4.25, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (E)-6-methylnon-5-enoate is sourced from PubChem (CID 88848772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).