but-3-enyl hept-6-enoate

C11H18O2 — CID 86101121

IUPACbut-3-enyl hept-6-enoate
SMILESC=CCCCCC(=O)OCCC=C
InChIInChI=1S/C11H18O2/c1-3-5-7-8-9-11(12)13-10-6-4-2/h3-4H,1-2,5-10H2
InChIKeyWXBPEGCFAHYEKC-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.85
Rot. Bonds8

About but-3-enyl hept-6-enoate

but-3-enyl hept-6-enoate (PubChem CID 86101121) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is but-3-enyl hept-6-enoate.

Molecular Properties

Compound Namebut-3-enyl hept-6-enoate
PubChem CID86101121
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Namebut-3-enyl hept-6-enoate
SMILESC=CCCCCC(=O)OCCC=C
InChIInChI=1S/C11H18O2/c1-3-5-7-8-9-11(12)13-10-6-4-2/h3-4H,1-2,5-10H2
InChIKeyWXBPEGCFAHYEKC-UHFFFAOYSA-N
XLogP2.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.85
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

2-dec-9-enoyloxyethyl dec-9-enoate
CID 153465043
bis(pent-4-enyl) decanedioate
CID 91694638
2-hydroxyethyl dec-9-enoate
CID 87084822
undec-10-enyl 7-undec-10-enoxyheptanoate
CID 140771622
but-3-enyl heptanoate
CID 539056
azane;2-methoxyethyl undec-10-enoate
CID 174560084
2-[bis(2-dec-9-enoyloxyethyl)amino]ethyl dec-9-enoate
CID 140814246
hex-3-enyl dec-9-enoate
CID 139415626
heptyl hept-6-enoate
CID 129220829
hept-6-enyl nonanoate
CID 146588194
hex-5-enyl decanoate
CID 166881880
hexyl oct-7-enoate
CID 91748282

Frequently Asked Questions

What is the IUPAC name of but-3-enyl hept-6-enoate?
The IUPAC name of but-3-enyl hept-6-enoate (CID 86101121) is but-3-enyl hept-6-enoate.
What is the SMILES notation for but-3-enyl hept-6-enoate?
The canonical SMILES for but-3-enyl hept-6-enoate is C=CCCCCC(=O)OCCC=C.
What is the InChIKey of but-3-enyl hept-6-enoate?
The InChIKey is WXBPEGCFAHYEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-3-5-7-8-9-11(12)13-10-6-4-2/h3-4H,1-2,5-10H2.
What are the key properties of but-3-enyl hept-6-enoate?
but-3-enyl hept-6-enoate has a molecular weight of 182.26 g/mol, XLogP of 2.85, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enyl hept-6-enoate is sourced from PubChem (CID 86101121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).