methyl 2-methylideneoct-3-enoate

C10H16O2 — CID 174297773

IUPACmethyl 2-methylideneoct-3-enoate
SMILESC=C(C=CCCCC)C(=O)OC
InChIInChI=1S/C10H16O2/c1-4-5-6-7-8-9(2)10(11)12-3/h7-8H,2,4-6H2,1,3H3
InChIKeyORLDUQGUZMQLHN-UHFFFAOYSA-N
MW168.24 g/mol
LogP2.46
Rot. Bonds5

About methyl 2-methylideneoct-3-enoate

methyl 2-methylideneoct-3-enoate (PubChem CID 174297773) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is methyl 2-methylideneoct-3-enoate.

Molecular Properties

Compound Namemethyl 2-methylideneoct-3-enoate
PubChem CID174297773
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Namemethyl 2-methylideneoct-3-enoate
SMILESC=C(C=CCCCC)C(=O)OC
InChIInChI=1S/C10H16O2/c1-4-5-6-7-8-9(2)10(11)12-3/h7-8H,2,4-6H2,1,3H3
InChIKeyORLDUQGUZMQLHN-UHFFFAOYSA-N
XLogP2.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.46
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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Related Compounds

hept-2-enoic acid;methyl 2-methylprop-2-enoate
CID 87141378
2-methylideneoct-3-enoic acid
CID 54236910
2-methylideneoct-3-enamide
CID 123552739
methyl (E)-hept-2-enoate
CID 5368087
1-O-methyl 6-O-propyl (Z)-2,5-dimethylidenehex-3-enedioate
CID 140963717
(E)-2-methylidenehexadec-3-enoic acid
CID 87166223
(Z)-2-methylidenedodec-3-enoic acid
CID 88589048
methyl (Z)-2-methylideneoctadec-9-enoate
CID 88735590
hept-2-enoyl fluoride
CID 162347019
oxiran-2-ylmethyl 2-methylidenetetradec-3-enoate
CID 156787932
(3E,5Z)-4-methoxydeca-1,3,5-triene
CID 143017983
CID 158204021
CID 158204021

Frequently Asked Questions

What is the IUPAC name of methyl 2-methylideneoct-3-enoate?
The IUPAC name of methyl 2-methylideneoct-3-enoate (CID 174297773) is methyl 2-methylideneoct-3-enoate.
What is the SMILES notation for methyl 2-methylideneoct-3-enoate?
The canonical SMILES for methyl 2-methylideneoct-3-enoate is C=C(C=CCCCC)C(=O)OC.
What is the InChIKey of methyl 2-methylideneoct-3-enoate?
The InChIKey is ORLDUQGUZMQLHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-4-5-6-7-8-9(2)10(11)12-3/h7-8H,2,4-6H2,1,3H3.
What are the key properties of methyl 2-methylideneoct-3-enoate?
methyl 2-methylideneoct-3-enoate has a molecular weight of 168.24 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methylideneoct-3-enoate is sourced from PubChem (CID 174297773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).