(4Z,14Z)-1-butoxy-1-[(4Z,14Z)-1-butoxynonadeca-4,14-dienoxy]nonadeca-4,14-diene

C46H86O3 — CID 175229325

IUPAC(4Z,14Z)-1-butoxy-1-[(4Z,14Z)-1-butoxynonadeca-4,14-dienoxy]nonadeca-4,14-diene
SMILESCCCC/C=C\CCCCCCCC/C=C\CCC(OCCCC)OC(CC/C=C\CCCCCCCC/C=C\CCCC)OCCCC
InChIInChI=1S/C46H86O3/c1-5-9-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-45(47-43-11-7-3)49-46(48-44-12-8-4)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-10-6-2/h15-18,35-38,45-46H,5-14,19-34,39-44H2,1-4H3/b17-15-,18-16-,37-35-,38-36-
InChIKeyHQARABNOWOOTRZ-KUTPNZJKSA-N
MW687.19 g/mol
LogP15.70
Rot. Bonds40

About (4Z,14Z)-1-butoxy-1-[(4Z,14Z)-1-butoxynonadeca-4,14-dienoxy]nonadeca-4,14-diene

(4Z,14Z)-1-butoxy-1-[(4Z,14Z)-1-butoxynonadeca-4,14-dienoxy]nonadeca-4,14-diene (PubChem CID 175229325) has the molecular formula C46H86O3 and a molecular weight of 687.19 g/mol. Its IUPAC name is (4Z,14Z)-1-butoxy-1-[(4Z,14Z)-1-butoxynonadeca-4,14-dienoxy]nonadeca-4,14-diene.

Molecular Properties

Compound Name(4Z,14Z)-1-butoxy-1-[(4Z,14Z)-1-butoxynonadeca-4,14-dienoxy]nonadeca-4,14-diene
PubChem CID175229325
Molecular FormulaC46H86O3
Molecular Weight687.19 g/mol
Exact Mass686.66
IUPAC Name(4Z,14Z)-1-butoxy-1-[(4Z,14Z)-1-butoxynonadeca-4,14-dienoxy]nonadeca-4,14-diene
SMILESCCCC/C=C\CCCCCCCC/C=C\CCC(OCCCC)OC(CC/C=C\CCCCCCCC/C=C\CCCC)OCCCC
InChIInChI=1S/C46H86O3/c1-5-9-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-45(47-43-11-7-3)49-46(48-44-12-8-4)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-10-6-2/h15-18,35-38,45-46H,5-14,19-34,39-44H2,1-4H3/b17-15-,18-16-,37-35-,38-36-
InChIKeyHQARABNOWOOTRZ-KUTPNZJKSA-N
XLogP15.70
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds40
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.19
LogP ≤ 515.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

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19-chloro-1-(19-chloro-1-ethoxynonadec-4-enoxy)-1-ethoxynonadec-4-ene
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14-chloro-1-(14-chloro-1-ethoxytetradec-4-enoxy)-1-ethoxytetradec-4-ene
CID 163288002
1-butoxy-1-(1-butoxy-6,6-dihexoxyhex-2-enoxy)-6,6-dihexoxyhex-2-ene
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Frequently Asked Questions

What is the IUPAC name of (4Z,14Z)-1-butoxy-1-[(4Z,14Z)-1-butoxynonadeca-4,14-dienoxy]nonadeca-4,14-diene?
The IUPAC name of (4Z,14Z)-1-butoxy-1-[(4Z,14Z)-1-butoxynonadeca-4,14-dienoxy]nonadeca-4,14-diene (CID 175229325) is (4Z,14Z)-1-butoxy-1-[(4Z,14Z)-1-butoxynonadeca-4,14-dienoxy]nonadeca-4,14-diene.
What is the SMILES notation for (4Z,14Z)-1-butoxy-1-[(4Z,14Z)-1-butoxynonadeca-4,14-dienoxy]nonadeca-4,14-diene?
The canonical SMILES for (4Z,14Z)-1-butoxy-1-[(4Z,14Z)-1-butoxynonadeca-4,14-dienoxy]nonadeca-4,14-diene is CCCC/C=C\CCCCCCCC/C=C\CCC(OCCCC)OC(CC/C=C\CCCCCCCC/C=C\CCCC)OCCCC.
What is the InChIKey of (4Z,14Z)-1-butoxy-1-[(4Z,14Z)-1-butoxynonadeca-4,14-dienoxy]nonadeca-4,14-diene?
The InChIKey is HQARABNOWOOTRZ-KUTPNZJKSA-N. The full InChI is InChI=1S/C46H86O3/c1-5-9-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-45(47-43-11-7-3)49-46(48-44-12-8-4)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-10-6-2/h15-18,35-38,45-46H,5-14,19-34,39-44H2,1-4H3/b17-15-,18-16-,37-35-,38-36-.
What are the key properties of (4Z,14Z)-1-butoxy-1-[(4Z,14Z)-1-butoxynonadeca-4,14-dienoxy]nonadeca-4,14-diene?
(4Z,14Z)-1-butoxy-1-[(4Z,14Z)-1-butoxynonadeca-4,14-dienoxy]nonadeca-4,14-diene has a molecular weight of 687.19 g/mol, XLogP of 15.70, 40 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,14Z)-1-butoxy-1-[(4Z,14Z)-1-butoxynonadeca-4,14-dienoxy]nonadeca-4,14-diene is sourced from PubChem (CID 175229325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).