(2E,15E)-9-(ethoxymethyl)heptadeca-2,15-diene

C20H38O — CID 5364630

IUPAC(2E,15E)-9-(ethoxymethyl)heptadeca-2,15-diene
SMILESC/C=C/CCCCCC(CCCCC/C=C/C)COCC
InChIInChI=1S/C20H38O/c1-4-7-9-11-13-15-17-20(19-21-6-3)18-16-14-12-10-8-5-2/h4-5,7-8,20H,6,9-19H2,1-3H3/b7-4+,8-5+
InChIKeyXREURGYDGAUHIP-NSLJXJERSA-N
MW294.52 g/mol
LogP6.69
Rot. Bonds15

About (2E,15E)-9-(ethoxymethyl)heptadeca-2,15-diene

(2E,15E)-9-(ethoxymethyl)heptadeca-2,15-diene (PubChem CID 5364630) has the molecular formula C20H38O and a molecular weight of 294.52 g/mol. Its IUPAC name is (2E,15E)-9-(ethoxymethyl)heptadeca-2,15-diene.

Molecular Properties

Compound Name(2E,15E)-9-(ethoxymethyl)heptadeca-2,15-diene
PubChem CID5364630
Molecular FormulaC20H38O
Molecular Weight294.52 g/mol
Exact Mass294.29
IUPAC Name(2E,15E)-9-(ethoxymethyl)heptadeca-2,15-diene
SMILESC/C=C/CCCCCC(CCCCC/C=C/C)COCC
InChIInChI=1S/C20H38O/c1-4-7-9-11-13-15-17-20(19-21-6-3)18-16-14-12-10-8-5-2/h4-5,7-8,20H,6,9-19H2,1-3H3/b7-4+,8-5+
InChIKeyXREURGYDGAUHIP-NSLJXJERSA-N
XLogP6.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.52
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,15E)-9-(ethoxymethyl)heptadeca-2,15-diene?
The IUPAC name of (2E,15E)-9-(ethoxymethyl)heptadeca-2,15-diene (CID 5364630) is (2E,15E)-9-(ethoxymethyl)heptadeca-2,15-diene.
What is the SMILES notation for (2E,15E)-9-(ethoxymethyl)heptadeca-2,15-diene?
The canonical SMILES for (2E,15E)-9-(ethoxymethyl)heptadeca-2,15-diene is C/C=C/CCCCCC(CCCCC/C=C/C)COCC.
What is the InChIKey of (2E,15E)-9-(ethoxymethyl)heptadeca-2,15-diene?
The InChIKey is XREURGYDGAUHIP-NSLJXJERSA-N. The full InChI is InChI=1S/C20H38O/c1-4-7-9-11-13-15-17-20(19-21-6-3)18-16-14-12-10-8-5-2/h4-5,7-8,20H,6,9-19H2,1-3H3/b7-4+,8-5+.
What are the key properties of (2E,15E)-9-(ethoxymethyl)heptadeca-2,15-diene?
(2E,15E)-9-(ethoxymethyl)heptadeca-2,15-diene has a molecular weight of 294.52 g/mol, XLogP of 6.69, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,15E)-9-(ethoxymethyl)heptadeca-2,15-diene is sourced from PubChem (CID 5364630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).