butyl 4,8-dimethylnona-2,7-dienoate

C15H26O2 — CID 123347847

IUPACbutyl 4,8-dimethylnona-2,7-dienoate
SMILESCCCCOC(=O)C=CC(C)CCC=C(C)C
InChIInChI=1S/C15H26O2/c1-5-6-12-17-15(16)11-10-14(4)9-7-8-13(2)3/h8,10-11,14H,5-7,9,12H2,1-4H3
InChIKeyRVMMAIBRAJMTAZ-UHFFFAOYSA-N
MW238.37 g/mol
LogP4.27
Rot. Bonds8

About butyl 4,8-dimethylnona-2,7-dienoate

butyl 4,8-dimethylnona-2,7-dienoate (PubChem CID 123347847) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is butyl 4,8-dimethylnona-2,7-dienoate.

Molecular Properties

Compound Namebutyl 4,8-dimethylnona-2,7-dienoate
PubChem CID123347847
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Namebutyl 4,8-dimethylnona-2,7-dienoate
SMILESCCCCOC(=O)C=CC(C)CCC=C(C)C
InChIInChI=1S/C15H26O2/c1-5-6-12-17-15(16)11-10-14(4)9-7-8-13(2)3/h8,10-11,14H,5-7,9,12H2,1-4H3
InChIKeyRVMMAIBRAJMTAZ-UHFFFAOYSA-N
XLogP4.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 54.27
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (2E)-4,8-dimethylnona-2,7-dienoate
CID 11830711
butyl 4-methylpent-2-enoate
CID 91012872
1-O-butyl 4-O-(3,7-dimethyloct-6-enyl) butanedioate
CID 91701782
pentyl 3,7,11-trimethyldodeca-2,4,10-trienoate
CID 54562218
CID 57489595
CID 57489595
4-O-(3,7-dimethyloct-6-enyl) 1-O-hexadecyl butanedioate
CID 91695173
butane;dibutyl (Z)-but-2-enedioate;λ2-stannane
CID 173106858
1-O-heptyl 4-O-(3-methylbut-2-enyl) (E)-but-2-enedioate
CID 91701301
4-O-(2-methylpropyl) 1-O-pentyl (E)-but-2-enedioate
CID 91725313
butyl (E)-4-[(E)-4-butoxy-4-oxobut-2-enoyl]peroxy-4-oxobut-2-enoate
CID 139958378
1-O-butyl 4-O-octyl (E)-but-2-enedioate
CID 22719393
dibutyl (Z)-but-2-enedioate;ethane-1,2-diol
CID 175061979

Frequently Asked Questions

What is the IUPAC name of butyl 4,8-dimethylnona-2,7-dienoate?
The IUPAC name of butyl 4,8-dimethylnona-2,7-dienoate (CID 123347847) is butyl 4,8-dimethylnona-2,7-dienoate.
What is the SMILES notation for butyl 4,8-dimethylnona-2,7-dienoate?
The canonical SMILES for butyl 4,8-dimethylnona-2,7-dienoate is CCCCOC(=O)C=CC(C)CCC=C(C)C.
What is the InChIKey of butyl 4,8-dimethylnona-2,7-dienoate?
The InChIKey is RVMMAIBRAJMTAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O2/c1-5-6-12-17-15(16)11-10-14(4)9-7-8-13(2)3/h8,10-11,14H,5-7,9,12H2,1-4H3.
What are the key properties of butyl 4,8-dimethylnona-2,7-dienoate?
butyl 4,8-dimethylnona-2,7-dienoate has a molecular weight of 238.37 g/mol, XLogP of 4.27, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4,8-dimethylnona-2,7-dienoate is sourced from PubChem (CID 123347847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).