hexyl 2-methylidenepent-3-enoate

C12H20O2 — CID 175385634

IUPAChexyl 2-methylidenepent-3-enoate
SMILESC=C(C=CC)C(=O)OCCCCCC
InChIInChI=1S/C12H20O2/c1-4-6-7-8-10-14-12(13)11(3)9-5-2/h5,9H,3-4,6-8,10H2,1-2H3
InChIKeyXHBVWQDFODQYOP-UHFFFAOYSA-N
MW196.29 g/mol
LogP3.24
Rot. Bonds7

About hexyl 2-methylidenepent-3-enoate

hexyl 2-methylidenepent-3-enoate (PubChem CID 175385634) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is hexyl 2-methylidenepent-3-enoate.

Molecular Properties

Compound Namehexyl 2-methylidenepent-3-enoate
PubChem CID175385634
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Namehexyl 2-methylidenepent-3-enoate
SMILESC=C(C=CC)C(=O)OCCCCCC
InChIInChI=1S/C12H20O2/c1-4-6-7-8-10-14-12(13)11(3)9-5-2/h5,9H,3-4,6-8,10H2,1-2H3
InChIKeyXHBVWQDFODQYOP-UHFFFAOYSA-N
XLogP3.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hexyl 2-methylidenepent-3-enoate?
The IUPAC name of hexyl 2-methylidenepent-3-enoate (CID 175385634) is hexyl 2-methylidenepent-3-enoate.
What is the SMILES notation for hexyl 2-methylidenepent-3-enoate?
The canonical SMILES for hexyl 2-methylidenepent-3-enoate is C=C(C=CC)C(=O)OCCCCCC.
What is the InChIKey of hexyl 2-methylidenepent-3-enoate?
The InChIKey is XHBVWQDFODQYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-4-6-7-8-10-14-12(13)11(3)9-5-2/h5,9H,3-4,6-8,10H2,1-2H3.
What are the key properties of hexyl 2-methylidenepent-3-enoate?
hexyl 2-methylidenepent-3-enoate has a molecular weight of 196.29 g/mol, XLogP of 3.24, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-methylidenepent-3-enoate is sourced from PubChem (CID 175385634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).