methyl 4-heptoxy-2-methylbut-2-enoate

C13H24O3 — CID 77074766

IUPACmethyl 4-heptoxy-2-methylbut-2-enoate
SMILESCCCCCCCOCC=C(C)C(=O)OC
InChIInChI=1S/C13H24O3/c1-4-5-6-7-8-10-16-11-9-12(2)13(14)15-3/h9H,4-8,10-11H2,1-3H3
InChIKeyXAROIYOBCPCPQL-UHFFFAOYSA-N
MW228.33 g/mol
LogP3.09
Rot. Bonds9

About methyl 4-heptoxy-2-methylbut-2-enoate

methyl 4-heptoxy-2-methylbut-2-enoate (PubChem CID 77074766) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is methyl 4-heptoxy-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-heptoxy-2-methylbut-2-enoate
PubChem CID77074766
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Namemethyl 4-heptoxy-2-methylbut-2-enoate
SMILESCCCCCCCOCC=C(C)C(=O)OC
InChIInChI=1S/C13H24O3/c1-4-5-6-7-8-10-16-11-9-12(2)13(14)15-3/h9H,4-8,10-11H2,1-3H3
InChIKeyXAROIYOBCPCPQL-UHFFFAOYSA-N
XLogP3.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

(E)-2-methyl-4-pentoxybut-2-enamide
CID 140533648
methyl 2-methyl-4-pent-4-enoxybut-2-enoate
CID 79114847
methyl 2-methyloct-2-enoate
CID 71403822
1-O-dodecyl 6-O-methyl (2E,4E)-2,5-dimethylhexa-2,4-dienedioate
CID 139804937
methyl (E)-2-methylhept-2-enoate
CID 13122847
methyl 2-methyl-4-(2-propan-2-yloxyethoxy)but-2-enoate
CID 77075097
methyl (E)-2-methylhex-2-enoate
CID 5364816
dodecyl 2-methylhenicos-2-enoate
CID 57172953
nonyl 2-methylnon-2-enoate
CID 175301846
heptyl 2-methylhexadec-2-enoate
CID 174820936
heptyl 2-methylundec-2-enoate
CID 174231744
icosyl 2-methyltricos-2-enoate
CID 90881383

Frequently Asked Questions

What is the IUPAC name of methyl 4-heptoxy-2-methylbut-2-enoate?
The IUPAC name of methyl 4-heptoxy-2-methylbut-2-enoate (CID 77074766) is methyl 4-heptoxy-2-methylbut-2-enoate.
What is the SMILES notation for methyl 4-heptoxy-2-methylbut-2-enoate?
The canonical SMILES for methyl 4-heptoxy-2-methylbut-2-enoate is CCCCCCCOCC=C(C)C(=O)OC.
What is the InChIKey of methyl 4-heptoxy-2-methylbut-2-enoate?
The InChIKey is XAROIYOBCPCPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3/c1-4-5-6-7-8-10-16-11-9-12(2)13(14)15-3/h9H,4-8,10-11H2,1-3H3.
What are the key properties of methyl 4-heptoxy-2-methylbut-2-enoate?
methyl 4-heptoxy-2-methylbut-2-enoate has a molecular weight of 228.33 g/mol, XLogP of 3.09, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-heptoxy-2-methylbut-2-enoate is sourced from PubChem (CID 77074766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).