2-hydroxyethyl 2-methylideneheptanoate;2-hydroxyethyl oct-2-enoate

C20H36O6 — CID 157232457

IUPAC2-hydroxyethyl 2-methylideneheptanoate;2-hydroxyethyl oct-2-enoate
SMILESC=C(CCCCC)C(=O)OCCO.CCCCCC=CC(=O)OCCO
InChIInChI=1S/2C10H18O3/c1-3-4-5-6-9(2)10(12)13-8-7-11;1-2-3-4-5-6-7-10(12)13-9-8-11/h11H,2-8H2,1H3;6-7,11H,2-5,8-9H2,1H3
InChIKeyAUGFYCKPOCEJLS-UHFFFAOYSA-N
MW372.50 g/mol
LogP3.32
Rot. Bonds14

About 2-hydroxyethyl 2-methylideneheptanoate;2-hydroxyethyl oct-2-enoate

2-hydroxyethyl 2-methylideneheptanoate;2-hydroxyethyl oct-2-enoate (PubChem CID 157232457) has the molecular formula C20H36O6 and a molecular weight of 372.50 g/mol. Its IUPAC name is 2-hydroxyethyl 2-methylideneheptanoate;2-hydroxyethyl oct-2-enoate.

Molecular Properties

Compound Name2-hydroxyethyl 2-methylideneheptanoate;2-hydroxyethyl oct-2-enoate
PubChem CID157232457
Molecular FormulaC20H36O6
Molecular Weight372.50 g/mol
Exact Mass372.25
IUPAC Name2-hydroxyethyl 2-methylideneheptanoate;2-hydroxyethyl oct-2-enoate
SMILESC=C(CCCCC)C(=O)OCCO.CCCCCC=CC(=O)OCCO
InChIInChI=1S/2C10H18O3/c1-3-4-5-6-9(2)10(12)13-8-7-11;1-2-3-4-5-6-7-10(12)13-9-8-11/h11H,2-8H2,1H3;6-7,11H,2-5,8-9H2,1H3
InChIKeyAUGFYCKPOCEJLS-UHFFFAOYSA-N
XLogP3.32
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.50
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

heptyl icos-2-enoate
CID 91580884
butyl icos-2-enoate
CID 91561454
dodecyl octadec-2-enoate
CID 71338613
tetratriacontyl icos-2-enoate
CID 175935411
tetradecyl tetradec-2-enoate
CID 71404583
pentadecyl icos-2-enoate
CID 175935360
6-hydroxyhexyl 2-methylidenepentadecanoate
CID 87107597
2-hydroxyethyl (E)-9-hydroxynon-2-enoate
CID 86301644
nonyl 2-methylideneundecanoate
CID 142441213
heptyl 2-methylideneundecanoate
CID 176549260
octadecyl 2-methylideneicosanoate
CID 57219526
butyl 2-methylideneoctanoate
CID 23364330

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 2-methylideneheptanoate;2-hydroxyethyl oct-2-enoate?
The IUPAC name of 2-hydroxyethyl 2-methylideneheptanoate;2-hydroxyethyl oct-2-enoate (CID 157232457) is 2-hydroxyethyl 2-methylideneheptanoate;2-hydroxyethyl oct-2-enoate.
What is the SMILES notation for 2-hydroxyethyl 2-methylideneheptanoate;2-hydroxyethyl oct-2-enoate?
The canonical SMILES for 2-hydroxyethyl 2-methylideneheptanoate;2-hydroxyethyl oct-2-enoate is C=C(CCCCC)C(=O)OCCO.CCCCCC=CC(=O)OCCO.
What is the InChIKey of 2-hydroxyethyl 2-methylideneheptanoate;2-hydroxyethyl oct-2-enoate?
The InChIKey is AUGFYCKPOCEJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H18O3/c1-3-4-5-6-9(2)10(12)13-8-7-11;1-2-3-4-5-6-7-10(12)13-9-8-11/h11H,2-8H2,1H3;6-7,11H,2-5,8-9H2,1H3.
What are the key properties of 2-hydroxyethyl 2-methylideneheptanoate;2-hydroxyethyl oct-2-enoate?
2-hydroxyethyl 2-methylideneheptanoate;2-hydroxyethyl oct-2-enoate has a molecular weight of 372.50 g/mol, XLogP of 3.32, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 2-methylideneheptanoate;2-hydroxyethyl oct-2-enoate is sourced from PubChem (CID 157232457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).