octan-3-yl (Z)-2-methylbut-2-enoate

C13H24O2 — CID 131752217

IUPACoctan-3-yl (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)OC(CC)CCCCC
InChIInChI=1S/C13H24O2/c1-5-8-9-10-12(7-3)15-13(14)11(4)6-2/h6,12H,5,7-10H2,1-4H3/b11-6-
InChIKeyLMBAQNNBRWRROG-WDZFZDKYSA-N
MW212.33 g/mol
LogP3.85
Rot. Bonds7

About octan-3-yl (Z)-2-methylbut-2-enoate

octan-3-yl (Z)-2-methylbut-2-enoate (PubChem CID 131752217) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is octan-3-yl (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Nameoctan-3-yl (Z)-2-methylbut-2-enoate
PubChem CID131752217
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Nameoctan-3-yl (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)OC(CC)CCCCC
InChIInChI=1S/C13H24O2/c1-5-8-9-10-12(7-3)15-13(14)11(4)6-2/h6,12H,5,7-10H2,1-4H3/b11-6-
InChIKeyLMBAQNNBRWRROG-WDZFZDKYSA-N
XLogP3.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.85
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'}

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Frequently Asked Questions

What is the IUPAC name of octan-3-yl (Z)-2-methylbut-2-enoate?
The IUPAC name of octan-3-yl (Z)-2-methylbut-2-enoate (CID 131752217) is octan-3-yl (Z)-2-methylbut-2-enoate.
What is the SMILES notation for octan-3-yl (Z)-2-methylbut-2-enoate?
The canonical SMILES for octan-3-yl (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)OC(CC)CCCCC.
What is the InChIKey of octan-3-yl (Z)-2-methylbut-2-enoate?
The InChIKey is LMBAQNNBRWRROG-WDZFZDKYSA-N. The full InChI is InChI=1S/C13H24O2/c1-5-8-9-10-12(7-3)15-13(14)11(4)6-2/h6,12H,5,7-10H2,1-4H3/b11-6-.
What are the key properties of octan-3-yl (Z)-2-methylbut-2-enoate?
octan-3-yl (Z)-2-methylbut-2-enoate has a molecular weight of 212.33 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octan-3-yl (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 131752217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).