[7-(3-hydroxyprop-1-en-2-yloxymethoxy)-2-methylideneheptyl] acetate

C14H24O5 — CID 20770122

IUPAC[7-(3-hydroxyprop-1-en-2-yloxymethoxy)-2-methylideneheptyl] acetate
SMILESC=C(CCCCCOCOC(=C)CO)COC(C)=O
InChIInChI=1S/C14H24O5/c1-12(10-18-14(3)16)7-5-4-6-8-17-11-19-13(2)9-15/h15H,1-2,4-11H2,3H3
InChIKeyCEWOCTOBOHCXHM-UHFFFAOYSA-N
MW272.34 g/mol
LogP2.16
Rot. Bonds12

About [7-(3-hydroxyprop-1-en-2-yloxymethoxy)-2-methylideneheptyl] acetate

[7-(3-hydroxyprop-1-en-2-yloxymethoxy)-2-methylideneheptyl] acetate (PubChem CID 20770122) has the molecular formula C14H24O5 and a molecular weight of 272.34 g/mol. Its IUPAC name is [7-(3-hydroxyprop-1-en-2-yloxymethoxy)-2-methylideneheptyl] acetate.

Molecular Properties

Compound Name[7-(3-hydroxyprop-1-en-2-yloxymethoxy)-2-methylideneheptyl] acetate
PubChem CID20770122
Molecular FormulaC14H24O5
Molecular Weight272.34 g/mol
Exact Mass272.16
IUPAC Name[7-(3-hydroxyprop-1-en-2-yloxymethoxy)-2-methylideneheptyl] acetate
SMILESC=C(CCCCCOCOC(=C)CO)COC(C)=O
InChIInChI=1S/C14H24O5/c1-12(10-18-14(3)16)7-5-4-6-8-17-11-19-13(2)9-15/h15H,1-2,4-11H2,3H3
InChIKeyCEWOCTOBOHCXHM-UHFFFAOYSA-N
XLogP2.16
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(6-Methylhept-6-enoxymethoxy)prop-2-enyl acetate
CID 20770073
[10-(3-Acetyloxybut-1-en-2-yloxymethoxy)-3-methylidenedecan-2-yl] acetate
CID 23524665

Frequently Asked Questions

What is the IUPAC name of [7-(3-hydroxyprop-1-en-2-yloxymethoxy)-2-methylideneheptyl] acetate?
The IUPAC name of [7-(3-hydroxyprop-1-en-2-yloxymethoxy)-2-methylideneheptyl] acetate (CID 20770122) is [7-(3-hydroxyprop-1-en-2-yloxymethoxy)-2-methylideneheptyl] acetate.
What is the SMILES notation for [7-(3-hydroxyprop-1-en-2-yloxymethoxy)-2-methylideneheptyl] acetate?
The canonical SMILES for [7-(3-hydroxyprop-1-en-2-yloxymethoxy)-2-methylideneheptyl] acetate is C=C(CCCCCOCOC(=C)CO)COC(C)=O.
What is the InChIKey of [7-(3-hydroxyprop-1-en-2-yloxymethoxy)-2-methylideneheptyl] acetate?
The InChIKey is CEWOCTOBOHCXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O5/c1-12(10-18-14(3)16)7-5-4-6-8-17-11-19-13(2)9-15/h15H,1-2,4-11H2,3H3.
What are the key properties of [7-(3-hydroxyprop-1-en-2-yloxymethoxy)-2-methylideneheptyl] acetate?
[7-(3-hydroxyprop-1-en-2-yloxymethoxy)-2-methylideneheptyl] acetate has a molecular weight of 272.34 g/mol, XLogP of 2.16, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(3-hydroxyprop-1-en-2-yloxymethoxy)-2-methylideneheptyl] acetate is sourced from PubChem (CID 20770122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).