[1-(2-ethoxyethoxy)-2-ethyl-2-hydroxyoctyl] prop-2-enoate

C17H32O5 — CID 139612133

IUPAC[1-(2-ethoxyethoxy)-2-ethyl-2-hydroxyoctyl] prop-2-enoate
SMILESC=CC(=O)OC(OCCOCC)C(O)(CC)CCCCCC
InChIInChI=1S/C17H32O5/c1-5-9-10-11-12-17(19,7-3)16(22-15(18)6-2)21-14-13-20-8-4/h6,16,19H,2,5,7-14H2,1,3-4H3
InChIKeyFREXPHNSJYKFCY-UHFFFAOYSA-N
MW316.44 g/mol
LogP3.21
Rot. Bonds14

About [1-(2-ethoxyethoxy)-2-ethyl-2-hydroxyoctyl] prop-2-enoate

[1-(2-ethoxyethoxy)-2-ethyl-2-hydroxyoctyl] prop-2-enoate (PubChem CID 139612133) has the molecular formula C17H32O5 and a molecular weight of 316.44 g/mol. Its IUPAC name is [1-(2-ethoxyethoxy)-2-ethyl-2-hydroxyoctyl] prop-2-enoate.

Molecular Properties

Compound Name[1-(2-ethoxyethoxy)-2-ethyl-2-hydroxyoctyl] prop-2-enoate
PubChem CID139612133
Molecular FormulaC17H32O5
Molecular Weight316.44 g/mol
Exact Mass316.22
IUPAC Name[1-(2-ethoxyethoxy)-2-ethyl-2-hydroxyoctyl] prop-2-enoate
SMILESC=CC(=O)OC(OCCOCC)C(O)(CC)CCCCCC
InChIInChI=1S/C17H32O5/c1-5-9-10-11-12-17(19,7-3)16(22-15(18)6-2)21-14-13-20-8-4/h6,16,19H,2,5,7-14H2,1,3-4H3
InChIKeyFREXPHNSJYKFCY-UHFFFAOYSA-N
XLogP3.21
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,2-bis(1-prop-2-enoyloxyethyl)octanoic acid
CID 174919963
(3-butyl-3-methyldecan-2-yl) prop-2-enoate
CID 138569180
2-(2-ethoxyethoxy)-2-pentadecoxyacetic acid
CID 122611141
2-(2-ethoxyethoxy)ethyl prop-2-enoate;pentyl prop-2-enoate
CID 174792741
2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-2-icosoxyacetic acid
CID 122612089
dodecan-3-yl prop-2-enoate
CID 543279
(2-ethyl-2-methyloctyl) prop-2-enoate
CID 129132567
1,3-bis(2-methylundecan-2-ylsulfanyl)propan-2-yl prop-2-enoate
CID 20511489
3-ethyl-2-methylnonan-3-ol
CID 65146597
heptadecan-8-yl prop-2-enoate
CID 121420657
1-prop-2-enoyloxyheptyl prop-2-enoate
CID 54470865
1-prop-2-enoyloxydocosyl prop-2-enoate
CID 168863323

Frequently Asked Questions

What is the IUPAC name of [1-(2-ethoxyethoxy)-2-ethyl-2-hydroxyoctyl] prop-2-enoate?
The IUPAC name of [1-(2-ethoxyethoxy)-2-ethyl-2-hydroxyoctyl] prop-2-enoate (CID 139612133) is [1-(2-ethoxyethoxy)-2-ethyl-2-hydroxyoctyl] prop-2-enoate.
What is the SMILES notation for [1-(2-ethoxyethoxy)-2-ethyl-2-hydroxyoctyl] prop-2-enoate?
The canonical SMILES for [1-(2-ethoxyethoxy)-2-ethyl-2-hydroxyoctyl] prop-2-enoate is C=CC(=O)OC(OCCOCC)C(O)(CC)CCCCCC.
What is the InChIKey of [1-(2-ethoxyethoxy)-2-ethyl-2-hydroxyoctyl] prop-2-enoate?
The InChIKey is FREXPHNSJYKFCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O5/c1-5-9-10-11-12-17(19,7-3)16(22-15(18)6-2)21-14-13-20-8-4/h6,16,19H,2,5,7-14H2,1,3-4H3.
What are the key properties of [1-(2-ethoxyethoxy)-2-ethyl-2-hydroxyoctyl] prop-2-enoate?
[1-(2-ethoxyethoxy)-2-ethyl-2-hydroxyoctyl] prop-2-enoate has a molecular weight of 316.44 g/mol, XLogP of 3.21, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-ethoxyethoxy)-2-ethyl-2-hydroxyoctyl] prop-2-enoate is sourced from PubChem (CID 139612133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).