methyl 2-ethenylidene-3-hydroxyoctanoate

C11H18O3 — CID 16742714

IUPACmethyl 2-ethenylidene-3-hydroxyoctanoate
SMILESC=C=C(C(=O)OC)C(O)CCCCC
InChIInChI=1S/C11H18O3/c1-4-6-7-8-10(12)9(5-2)11(13)14-3/h10,12H,2,4,6-8H2,1,3H3
InChIKeyRJIWGHGYZNBBBW-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.81
Rot. Bonds6

About methyl 2-ethenylidene-3-hydroxyoctanoate

methyl 2-ethenylidene-3-hydroxyoctanoate (PubChem CID 16742714) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is methyl 2-ethenylidene-3-hydroxyoctanoate.

Molecular Properties

Compound Namemethyl 2-ethenylidene-3-hydroxyoctanoate
PubChem CID16742714
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Namemethyl 2-ethenylidene-3-hydroxyoctanoate
SMILESC=C=C(C(=O)OC)C(O)CCCCC
InChIInChI=1S/C11H18O3/c1-4-6-7-8-10(12)9(5-2)11(13)14-3/h10,12H,2,4,6-8H2,1,3H3
InChIKeyRJIWGHGYZNBBBW-UHFFFAOYSA-N
XLogP1.81
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.81
H-Bond Donors ≤ 51
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

methyl (3R)-2-ethenylidene-3-hydroxyoctanoate
CID 71536935
methyl 2-ethenylidene-3-hydroxyheptanoate
CID 101195452
methyl (2S)-2-hydroxyheptanoate
CID 71444954
3-ethylnona-1,2-dien-4-ol
CID 86016621
trimethyl (Z,5R)-5-hydroxytetradec-2-ene-1,2,3-tricarboxylate
CID 87217106
ethyl 2-hydroxyheptanoate
CID 12743783
2-hydroxyheptanoic acid
CID 2750949
ethyl (2S)-2-hydroxytetracosanoate
CID 98049873
3-hydroxydecan-2-one
CID 12524096
2-hydroxyoctadecanoic acid
CID 87724091
(2R)-2-hydroxyheptanoate
CID 7054559
2-hydroxydecanoic acid
CID 161255514

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethenylidene-3-hydroxyoctanoate?
The IUPAC name of methyl 2-ethenylidene-3-hydroxyoctanoate (CID 16742714) is methyl 2-ethenylidene-3-hydroxyoctanoate.
What is the SMILES notation for methyl 2-ethenylidene-3-hydroxyoctanoate?
The canonical SMILES for methyl 2-ethenylidene-3-hydroxyoctanoate is C=C=C(C(=O)OC)C(O)CCCCC.
What is the InChIKey of methyl 2-ethenylidene-3-hydroxyoctanoate?
The InChIKey is RJIWGHGYZNBBBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-4-6-7-8-10(12)9(5-2)11(13)14-3/h10,12H,2,4,6-8H2,1,3H3.
What are the key properties of methyl 2-ethenylidene-3-hydroxyoctanoate?
methyl 2-ethenylidene-3-hydroxyoctanoate has a molecular weight of 198.26 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethenylidene-3-hydroxyoctanoate is sourced from PubChem (CID 16742714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).