(3Z,6Z,9Z)-1,1-di(propan-2-yloxy)pentadeca-3,6,9-triene

C21H38O2 — CID 14236955

IUPAC(3Z,6Z,9Z)-1,1-di(propan-2-yloxy)pentadeca-3,6,9-triene
SMILESCCCCC/C=C\C/C=C\C/C=C\CC(OC(C)C)OC(C)C
InChIInChI=1S/C21H38O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-21(22-19(2)3)23-20(4)5/h10-11,13-14,16-17,19-21H,6-9,12,15,18H2,1-5H3/b11-10-,14-13-,17-16-
InChIKeyNHEMDOJCKNJLQE-NWFXIAEYSA-N
MW322.53 g/mol
LogP6.58
Rot. Bonds14

About (3Z,6Z,9Z)-1,1-di(propan-2-yloxy)pentadeca-3,6,9-triene

(3Z,6Z,9Z)-1,1-di(propan-2-yloxy)pentadeca-3,6,9-triene (PubChem CID 14236955) has the molecular formula C21H38O2 and a molecular weight of 322.53 g/mol. Its IUPAC name is (3Z,6Z,9Z)-1,1-di(propan-2-yloxy)pentadeca-3,6,9-triene.

Molecular Properties

Compound Name(3Z,6Z,9Z)-1,1-di(propan-2-yloxy)pentadeca-3,6,9-triene
PubChem CID14236955
Molecular FormulaC21H38O2
Molecular Weight322.53 g/mol
Exact Mass322.29
IUPAC Name(3Z,6Z,9Z)-1,1-di(propan-2-yloxy)pentadeca-3,6,9-triene
SMILESCCCCC/C=C\C/C=C\C/C=C\CC(OC(C)C)OC(C)C
InChIInChI=1S/C21H38O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-21(22-19(2)3)23-20(4)5/h10-11,13-14,16-17,19-21H,6-9,12,15,18H2,1-5H3/b11-10-,14-13-,17-16-
InChIKeyNHEMDOJCKNJLQE-NWFXIAEYSA-N
XLogP6.58
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.53
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of (3Z,6Z,9Z)-1,1-di(propan-2-yloxy)pentadeca-3,6,9-triene?
The IUPAC name of (3Z,6Z,9Z)-1,1-di(propan-2-yloxy)pentadeca-3,6,9-triene (CID 14236955) is (3Z,6Z,9Z)-1,1-di(propan-2-yloxy)pentadeca-3,6,9-triene.
What is the SMILES notation for (3Z,6Z,9Z)-1,1-di(propan-2-yloxy)pentadeca-3,6,9-triene?
The canonical SMILES for (3Z,6Z,9Z)-1,1-di(propan-2-yloxy)pentadeca-3,6,9-triene is CCCCC/C=C\C/C=C\C/C=C\CC(OC(C)C)OC(C)C.
What is the InChIKey of (3Z,6Z,9Z)-1,1-di(propan-2-yloxy)pentadeca-3,6,9-triene?
The InChIKey is NHEMDOJCKNJLQE-NWFXIAEYSA-N. The full InChI is InChI=1S/C21H38O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-21(22-19(2)3)23-20(4)5/h10-11,13-14,16-17,19-21H,6-9,12,15,18H2,1-5H3/b11-10-,14-13-,17-16-.
What are the key properties of (3Z,6Z,9Z)-1,1-di(propan-2-yloxy)pentadeca-3,6,9-triene?
(3Z,6Z,9Z)-1,1-di(propan-2-yloxy)pentadeca-3,6,9-triene has a molecular weight of 322.53 g/mol, XLogP of 6.58, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,6Z,9Z)-1,1-di(propan-2-yloxy)pentadeca-3,6,9-triene is sourced from PubChem (CID 14236955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).