octa-2,7-dienyl butanoate

C12H20O2 — CID 154129368

IUPACocta-2,7-dienyl butanoate
SMILESC=CCCCC=CCOC(=O)CCC
InChIInChI=1S/C12H20O2/c1-3-5-6-7-8-9-11-14-12(13)10-4-2/h3,8-9H,1,4-7,10-11H2,2H3
InChIKeyNQMXMKGRZMERRQ-UHFFFAOYSA-N
MW196.29 g/mol
LogP3.24
Rot. Bonds8

About octa-2,7-dienyl butanoate

octa-2,7-dienyl butanoate (PubChem CID 154129368) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is octa-2,7-dienyl butanoate.

Molecular Properties

Compound Nameocta-2,7-dienyl butanoate
PubChem CID154129368
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Nameocta-2,7-dienyl butanoate
SMILESC=CCCCC=CCOC(=O)CCC
InChIInChI=1S/C12H20O2/c1-3-5-6-7-8-9-11-14-12(13)10-4-2/h3,8-9H,1,4-7,10-11H2,2H3
InChIKeyNQMXMKGRZMERRQ-UHFFFAOYSA-N
XLogP3.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.24
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

[(E)-dec-2-enyl] butanoate
CID 91749795
bis[(E)-pentadec-2-enyl] butanedioate
CID 87799324
bis[(E)-hex-2-enyl] pentanedioate
CID 91707138
bis[(Z)-hex-2-enyl] butanedioate
CID 91701123
oct-2-enyl hexadecanoate
CID 154498237
[(Z)-4-[(E)-octadec-9-enoyl]oxybut-2-enyl] (Z)-octadec-9-enoate
CID 5355450
[(Z)-non-2-enyl] decanoate
CID 88564768
[(2E)-octa-2,7-dienyl] prop-2-enoate
CID 12861169
bis(octa-2,7-dienyl) 2-octa-1,3-dienoxybutanedioate
CID 173317098
dec-9-enyl (Z)-octadec-9-enoate
CID 10526177
[(E)-hex-2-enyl] hexacosanoate
CID 102118773
4-octadec-2-enoxy-4-oxobutanoic acid
CID 54223186

Frequently Asked Questions

What is the IUPAC name of octa-2,7-dienyl butanoate?
The IUPAC name of octa-2,7-dienyl butanoate (CID 154129368) is octa-2,7-dienyl butanoate.
What is the SMILES notation for octa-2,7-dienyl butanoate?
The canonical SMILES for octa-2,7-dienyl butanoate is C=CCCCC=CCOC(=O)CCC.
What is the InChIKey of octa-2,7-dienyl butanoate?
The InChIKey is NQMXMKGRZMERRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-3-5-6-7-8-9-11-14-12(13)10-4-2/h3,8-9H,1,4-7,10-11H2,2H3.
What are the key properties of octa-2,7-dienyl butanoate?
octa-2,7-dienyl butanoate has a molecular weight of 196.29 g/mol, XLogP of 3.24, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octa-2,7-dienyl butanoate is sourced from PubChem (CID 154129368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).