methyl 3-hydroxy-2-methylideneheptanoate

C9H16O3 — CID 11789673

IUPACmethyl 3-hydroxy-2-methylideneheptanoate
SMILESC=C(C(=O)OC)C(O)CCCC
InChIInChI=1S/C9H16O3/c1-4-5-6-8(10)7(2)9(11)12-3/h8,10H,2,4-6H2,1,3H3
InChIKeyFBDPOWIDJTVCDB-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.27
Rot. Bonds5

About methyl 3-hydroxy-2-methylideneheptanoate

methyl 3-hydroxy-2-methylideneheptanoate (PubChem CID 11789673) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is methyl 3-hydroxy-2-methylideneheptanoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-2-methylideneheptanoate
PubChem CID11789673
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Namemethyl 3-hydroxy-2-methylideneheptanoate
SMILESC=C(C(=O)OC)C(O)CCCC
InChIInChI=1S/C9H16O3/c1-4-5-6-8(10)7(2)9(11)12-3/h8,10H,2,4-6H2,1,3H3
InChIKeyFBDPOWIDJTVCDB-UHFFFAOYSA-N
XLogP1.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-[cyclohexyl(hydroxy)methyl]prop-2-enoate
CID 11241315
Acaterin
CID 126830
Methyl 3-hydroxy-2-methylidenepentanoate
CID 339667
Methyl 6-hydroxycyclohex-1-ene-1-carboxylate
CID 11579169
4-(1-hydroxyhexyl)-2H-furan-5-one
CID 14226622
4-(1-Hydroxyoctyl)-2-methyl-2H-furan-5-one
CID 10082421
3-Hydroxy-2-methylenehexanoic acid methyl ester
CID 10397079
ethyl (7R)-7-hydroxy-2-methylidenedodecanoate
CID 15258413
Ethyl 3-hydroxy-2-methylidenepentanoate
CID 10103405
Cyclohexyl 3-hydroxy-2-methylidenebutanoate
CID 10465337
Methyl 3-hydroxy-2-methylideneoctanoate
CID 10976204
3-Hydroxy-6-methylhept-6-enoic acid
CID 10997305

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-2-methylideneheptanoate?
The IUPAC name of methyl 3-hydroxy-2-methylideneheptanoate (CID 11789673) is methyl 3-hydroxy-2-methylideneheptanoate.
What is the SMILES notation for methyl 3-hydroxy-2-methylideneheptanoate?
The canonical SMILES for methyl 3-hydroxy-2-methylideneheptanoate is C=C(C(=O)OC)C(O)CCCC.
What is the InChIKey of methyl 3-hydroxy-2-methylideneheptanoate?
The InChIKey is FBDPOWIDJTVCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-4-5-6-8(10)7(2)9(11)12-3/h8,10H,2,4-6H2,1,3H3.
What are the key properties of methyl 3-hydroxy-2-methylideneheptanoate?
methyl 3-hydroxy-2-methylideneheptanoate has a molecular weight of 172.22 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-2-methylideneheptanoate is sourced from PubChem (CID 11789673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).