methyl 6-methoxy-3-methylidenehexanoate

C9H16O3 — CID 117268184

IUPACmethyl 6-methoxy-3-methylidenehexanoate
SMILESC=C(CCCOC)CC(=O)OC
InChIInChI=1S/C9H16O3/c1-8(5-4-6-11-2)7-9(10)12-3/h1,4-7H2,2-3H3
InChIKeyFCOKRQIJCHAPCI-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.53
Rot. Bonds6

About methyl 6-methoxy-3-methylidenehexanoate

methyl 6-methoxy-3-methylidenehexanoate (PubChem CID 117268184) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is methyl 6-methoxy-3-methylidenehexanoate.

Molecular Properties

Compound Namemethyl 6-methoxy-3-methylidenehexanoate
PubChem CID117268184
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Namemethyl 6-methoxy-3-methylidenehexanoate
SMILESC=C(CCCOC)CC(=O)OC
InChIInChI=1S/C9H16O3/c1-8(5-4-6-11-2)7-9(10)12-3/h1,4-7H2,2-3H3
InChIKeyFCOKRQIJCHAPCI-UHFFFAOYSA-N
XLogP1.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

methyl 4-methoxybutanoate
CID 542317
dimethyl 5-methylidenenonanedioate
CID 121012075
CID 155932042
CID 155932042
methyl 2-(4-methoxybutanoylamino)acetate
CID 112729446
1,8-dimethoxyoctane-4,5-dione
CID 139993978
methyl 3-(bromomethyl)but-3-enoate
CID 46201260
dimethyl 4-methylidenedecanedioate
CID 10490360
4-methoxybutanamide
CID 22414177
methyl 4-aminooxybutanoate
CID 54367972
methyl 6-chloro-7-methyl-3-methylideneoct-7-enoate
CID 71403970
dimethyl hexanedioate;stannane
CID 173290076
4-methoxybutanamide;hydrochloride
CID 141117964

Frequently Asked Questions

What is the IUPAC name of methyl 6-methoxy-3-methylidenehexanoate?
The IUPAC name of methyl 6-methoxy-3-methylidenehexanoate (CID 117268184) is methyl 6-methoxy-3-methylidenehexanoate.
What is the SMILES notation for methyl 6-methoxy-3-methylidenehexanoate?
The canonical SMILES for methyl 6-methoxy-3-methylidenehexanoate is C=C(CCCOC)CC(=O)OC.
What is the InChIKey of methyl 6-methoxy-3-methylidenehexanoate?
The InChIKey is FCOKRQIJCHAPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-8(5-4-6-11-2)7-9(10)12-3/h1,4-7H2,2-3H3.
What are the key properties of methyl 6-methoxy-3-methylidenehexanoate?
methyl 6-methoxy-3-methylidenehexanoate has a molecular weight of 172.22 g/mol, XLogP of 1.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methoxy-3-methylidenehexanoate is sourced from PubChem (CID 117268184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).