1-[2-(heptoxymethyl)prop-2-enoxy]heptane

C18H36O2 — CID 138543680

IUPAC1-[2-(heptoxymethyl)prop-2-enoxy]heptane
SMILESC=C(COCCCCCCC)COCCCCCCC
InChIInChI=1S/C18H36O2/c1-4-6-8-10-12-14-19-16-18(3)17-20-15-13-11-9-7-5-2/h3-17H2,1-2H3
InChIKeyMNGNUYXXBGQGDB-UHFFFAOYSA-N
MW284.48 g/mol
LogP5.52
Rot. Bonds16

About 1-[2-(heptoxymethyl)prop-2-enoxy]heptane

1-[2-(heptoxymethyl)prop-2-enoxy]heptane (PubChem CID 138543680) has the molecular formula C18H36O2 and a molecular weight of 284.48 g/mol. Its IUPAC name is 1-[2-(heptoxymethyl)prop-2-enoxy]heptane.

Molecular Properties

Compound Name1-[2-(heptoxymethyl)prop-2-enoxy]heptane
PubChem CID138543680
Molecular FormulaC18H36O2
Molecular Weight284.48 g/mol
Exact Mass284.27
IUPAC Name1-[2-(heptoxymethyl)prop-2-enoxy]heptane
SMILESC=C(COCCCCCCC)COCCCCCCC
InChIInChI=1S/C18H36O2/c1-4-6-8-10-12-14-19-16-18(3)17-20-15-13-11-9-7-5-2/h3-17H2,1-2H3
InChIKeyMNGNUYXXBGQGDB-UHFFFAOYSA-N
XLogP5.52
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.48
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(heptoxymethyl)prop-2-en-1-amine
CID 103074513
1-(2-methylprop-2-enoxy)dodecane
CID 156690078
N-ethyl-2-(heptoxymethyl)prop-2-en-1-amine
CID 103074509
N-tert-butyl-2-(octoxymethyl)prop-2-en-1-amine
CID 103074561
trifluoro(3-heptoxyprop-1-en-2-yl)boranuide
CID 106746672
[2-(octadecoxymethyl)prop-2-enoxy-diphenylmethyl]benzene
CID 168831330
1-dodecoxyhexadecane
CID 22256973
1-decoxydocosane
CID 87077677
1-heptoxydocosane
CID 91692957
1-(6-pentadecoxyhexoxy)pentadecane
CID 139884766
1-heptacosoxyheptacosane
CID 57287180
1-(6-octadecoxyhexoxy)octadecane
CID 139884769

Frequently Asked Questions

What is the IUPAC name of 1-[2-(heptoxymethyl)prop-2-enoxy]heptane?
The IUPAC name of 1-[2-(heptoxymethyl)prop-2-enoxy]heptane (CID 138543680) is 1-[2-(heptoxymethyl)prop-2-enoxy]heptane.
What is the SMILES notation for 1-[2-(heptoxymethyl)prop-2-enoxy]heptane?
The canonical SMILES for 1-[2-(heptoxymethyl)prop-2-enoxy]heptane is C=C(COCCCCCCC)COCCCCCCC.
What is the InChIKey of 1-[2-(heptoxymethyl)prop-2-enoxy]heptane?
The InChIKey is MNGNUYXXBGQGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2/c1-4-6-8-10-12-14-19-16-18(3)17-20-15-13-11-9-7-5-2/h3-17H2,1-2H3.
What are the key properties of 1-[2-(heptoxymethyl)prop-2-enoxy]heptane?
1-[2-(heptoxymethyl)prop-2-enoxy]heptane has a molecular weight of 284.48 g/mol, XLogP of 5.52, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(heptoxymethyl)prop-2-enoxy]heptane is sourced from PubChem (CID 138543680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).