[(E)-3-(acetyloxymethyl)-2-methylidenedodec-3-enyl] acetate

C18H30O4 — CID 101465835

IUPAC[(E)-3-(acetyloxymethyl)-2-methylidenedodec-3-enyl] acetate
SMILESC=C(COC(C)=O)/C(=C\CCCCCCCC)COC(C)=O
InChIInChI=1S/C18H30O4/c1-5-6-7-8-9-10-11-12-18(14-22-17(4)20)15(2)13-21-16(3)19/h12H,2,5-11,13-14H2,1,3-4H3/b18-12-
InChIKeyZVLGZRABSQXRJQ-PDGQHHTCSA-N
MW310.43 g/mol
LogP4.35
Rot. Bonds12

About [(E)-3-(acetyloxymethyl)-2-methylidenedodec-3-enyl] acetate

[(E)-3-(acetyloxymethyl)-2-methylidenedodec-3-enyl] acetate (PubChem CID 101465835) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is [(E)-3-(acetyloxymethyl)-2-methylidenedodec-3-enyl] acetate.

Molecular Properties

Compound Name[(E)-3-(acetyloxymethyl)-2-methylidenedodec-3-enyl] acetate
PubChem CID101465835
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Name[(E)-3-(acetyloxymethyl)-2-methylidenedodec-3-enyl] acetate
SMILESC=C(COC(C)=O)/C(=C\CCCCCCCC)COC(C)=O
InChIInChI=1S/C18H30O4/c1-5-6-7-8-9-10-11-12-18(14-22-17(4)20)15(2)13-21-16(3)19/h12H,2,5-11,13-14H2,1,3-4H3/b18-12-
InChIKeyZVLGZRABSQXRJQ-PDGQHHTCSA-N
XLogP4.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-3-(acetyloxymethyl)-2-methylidenedodec-3-enyl] acetate?
The IUPAC name of [(E)-3-(acetyloxymethyl)-2-methylidenedodec-3-enyl] acetate (CID 101465835) is [(E)-3-(acetyloxymethyl)-2-methylidenedodec-3-enyl] acetate.
What is the SMILES notation for [(E)-3-(acetyloxymethyl)-2-methylidenedodec-3-enyl] acetate?
The canonical SMILES for [(E)-3-(acetyloxymethyl)-2-methylidenedodec-3-enyl] acetate is C=C(COC(C)=O)/C(=C\CCCCCCCC)COC(C)=O.
What is the InChIKey of [(E)-3-(acetyloxymethyl)-2-methylidenedodec-3-enyl] acetate?
The InChIKey is ZVLGZRABSQXRJQ-PDGQHHTCSA-N. The full InChI is InChI=1S/C18H30O4/c1-5-6-7-8-9-10-11-12-18(14-22-17(4)20)15(2)13-21-16(3)19/h12H,2,5-11,13-14H2,1,3-4H3/b18-12-.
What are the key properties of [(E)-3-(acetyloxymethyl)-2-methylidenedodec-3-enyl] acetate?
[(E)-3-(acetyloxymethyl)-2-methylidenedodec-3-enyl] acetate has a molecular weight of 310.43 g/mol, XLogP of 4.35, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-(acetyloxymethyl)-2-methylidenedodec-3-enyl] acetate is sourced from PubChem (CID 101465835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).