[1-(3-ethyl-1-hydroxypentan-3-yl)oxy-3-methylpentan-3-yl] 2-methylprop-2-enoate

C17H32O4 — CID 89265326

IUPAC[1-(3-ethyl-1-hydroxypentan-3-yl)oxy-3-methylpentan-3-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(CC)CCOC(CC)(CC)CCO
InChIInChI=1S/C17H32O4/c1-7-16(6,21-15(19)14(4)5)11-13-20-17(8-2,9-3)10-12-18/h18H,4,7-13H2,1-3,5-6H3
InChIKeyDCWOXILXEDHTDY-UHFFFAOYSA-N
MW300.44 g/mol
LogP3.62
Rot. Bonds11

About [1-(3-ethyl-1-hydroxypentan-3-yl)oxy-3-methylpentan-3-yl] 2-methylprop-2-enoate

[1-(3-ethyl-1-hydroxypentan-3-yl)oxy-3-methylpentan-3-yl] 2-methylprop-2-enoate (PubChem CID 89265326) has the molecular formula C17H32O4 and a molecular weight of 300.44 g/mol. Its IUPAC name is [1-(3-ethyl-1-hydroxypentan-3-yl)oxy-3-methylpentan-3-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[1-(3-ethyl-1-hydroxypentan-3-yl)oxy-3-methylpentan-3-yl] 2-methylprop-2-enoate
PubChem CID89265326
Molecular FormulaC17H32O4
Molecular Weight300.44 g/mol
Exact Mass300.23
IUPAC Name[1-(3-ethyl-1-hydroxypentan-3-yl)oxy-3-methylpentan-3-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(CC)CCOC(CC)(CC)CCO
InChIInChI=1S/C17H32O4/c1-7-16(6,21-15(19)14(4)5)11-13-20-17(8-2,9-3)10-12-18/h18H,4,7-13H2,1-3,5-6H3
InChIKeyDCWOXILXEDHTDY-UHFFFAOYSA-N
XLogP3.62
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-methyl-4-(3-methylpentan-3-yloxy)butan-2-yl] 2-methylprop-2-enoate
CID 123706360
[1-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxy-3-ethylpentan-3-yl] 2-methylprop-2-enoate
CID 139548622
(2-methyl-1-methylsulfanylbutan-2-yl) 2-methylprop-2-enoate
CID 20643704
5-methylnonan-5-yl 2-methylprop-2-enoate
CID 139896561
[4-ethyl-1,4-dihydroxy-3-(2-methylprop-2-enoyloxy)hexan-3-yl] 2-methylprop-2-enoate
CID 140807532
[3-ethyl-3-(2-methylprop-2-enoyloxy)pentoxy]-oxophosphanium
CID 150378416
2-ethoxybutan-2-yl 2-methylprop-2-enoate
CID 175455949
4-ethyloctan-4-yl 2-methylprop-2-enoate
CID 89044828
3-(3-ethoxy-3-methylpentoxy)-3-methylpentan-1-ol
CID 155151234
2-(2-methylprop-2-enoyloxy)pentan-2-yl 2-methylprop-2-enoate
CID 141014982
3-methylpentan-3-yl 2-(hydroxymethyl)prop-2-enoate
CID 102381313
[6-ethyl-6-(2-methylprop-2-enoyloxy)octoxy]-hydroxy-oxophosphanium
CID 172679246

Frequently Asked Questions

What is the IUPAC name of [1-(3-ethyl-1-hydroxypentan-3-yl)oxy-3-methylpentan-3-yl] 2-methylprop-2-enoate?
The IUPAC name of [1-(3-ethyl-1-hydroxypentan-3-yl)oxy-3-methylpentan-3-yl] 2-methylprop-2-enoate (CID 89265326) is [1-(3-ethyl-1-hydroxypentan-3-yl)oxy-3-methylpentan-3-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [1-(3-ethyl-1-hydroxypentan-3-yl)oxy-3-methylpentan-3-yl] 2-methylprop-2-enoate?
The canonical SMILES for [1-(3-ethyl-1-hydroxypentan-3-yl)oxy-3-methylpentan-3-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)(CC)CCOC(CC)(CC)CCO.
What is the InChIKey of [1-(3-ethyl-1-hydroxypentan-3-yl)oxy-3-methylpentan-3-yl] 2-methylprop-2-enoate?
The InChIKey is DCWOXILXEDHTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O4/c1-7-16(6,21-15(19)14(4)5)11-13-20-17(8-2,9-3)10-12-18/h18H,4,7-13H2,1-3,5-6H3.
What are the key properties of [1-(3-ethyl-1-hydroxypentan-3-yl)oxy-3-methylpentan-3-yl] 2-methylprop-2-enoate?
[1-(3-ethyl-1-hydroxypentan-3-yl)oxy-3-methylpentan-3-yl] 2-methylprop-2-enoate has a molecular weight of 300.44 g/mol, XLogP of 3.62, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-ethyl-1-hydroxypentan-3-yl)oxy-3-methylpentan-3-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 89265326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).