but-2-enyl octanoate

C12H22O2 — CID 141242223

IUPACbut-2-enyl octanoate
SMILESCC=CCOC(=O)CCCCCCC
InChIInChI=1S/C12H22O2/c1-3-5-7-8-9-10-12(13)14-11-6-4-2/h4,6H,3,5,7-11H2,1-2H3
InChIKeyHRGPSGGNZRVDQP-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.47
Rot. Bonds8

About but-2-enyl octanoate

but-2-enyl octanoate (PubChem CID 141242223) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is but-2-enyl octanoate.

Molecular Properties

Compound Namebut-2-enyl octanoate
PubChem CID141242223
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Namebut-2-enyl octanoate
SMILESCC=CCOC(=O)CCCCCCC
InChIInChI=1S/C12H22O2/c1-3-5-7-8-9-10-12(13)14-11-6-4-2/h4,6H,3,5,7-11H2,1-2H3
InChIKeyHRGPSGGNZRVDQP-UHFFFAOYSA-N
XLogP3.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.47
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

hexa-2,4-dienyl dodecanoate
CID 90722785
oct-2-enyl hexadecanoate
CID 154498237
[(Z)-4-[(E)-octadec-9-enoyl]oxybut-2-enyl] (Z)-octadec-9-enoate
CID 5355450
[(E)-hex-2-enyl] hexacosanoate
CID 102118773
[(Z)-non-2-enyl] decanoate
CID 88564768
prop-2-enyl pentadecanoate
CID 87531612
prop-2-enyl tridecanoate
CID 91752122
but-2-enyl 3-decylpentadecanoate
CID 74020676
[(Z)-non-2-enyl] octanoate;octanoic acid
CID 175155639
7-[(Z)-non-2-enoxy]-7-oxoheptanoic acid
CID 155235780
bis[(E)-pentadec-2-enyl] butanedioate
CID 87799324
CID 173421919
CID 173421919

Frequently Asked Questions

What is the IUPAC name of but-2-enyl octanoate?
The IUPAC name of but-2-enyl octanoate (CID 141242223) is but-2-enyl octanoate.
What is the SMILES notation for but-2-enyl octanoate?
The canonical SMILES for but-2-enyl octanoate is CC=CCOC(=O)CCCCCCC.
What is the InChIKey of but-2-enyl octanoate?
The InChIKey is HRGPSGGNZRVDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-3-5-7-8-9-10-12(13)14-11-6-4-2/h4,6H,3,5,7-11H2,1-2H3.
What are the key properties of but-2-enyl octanoate?
but-2-enyl octanoate has a molecular weight of 198.31 g/mol, XLogP of 3.47, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enyl octanoate is sourced from PubChem (CID 141242223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).