(5Z,7E)-13-ethoxy-13-[(6E,8Z)-1-ethoxytrideca-6,8-dienoxy]trideca-5,7-diene

C30H54O3 — CID 162350331

IUPAC(5Z,7E)-13-ethoxy-13-[(6E,8Z)-1-ethoxytrideca-6,8-dienoxy]trideca-5,7-diene
SMILESCCCC/C=C\C=C\CCCCC(OCC)OC(CCCC/C=C/C=C\CCCC)OCC
InChIInChI=1S/C30H54O3/c1-5-9-11-13-15-17-19-21-23-25-27-29(31-7-3)33-30(32-8-4)28-26-24-22-20-18-16-14-12-10-6-2/h13-20,29-30H,5-12,21-28H2,1-4H3/b15-13-,16-14-,19-17+,20-18+
InChIKeyGRKNQTABBSHRAC-CLAJRUQZSA-N
MW462.76 g/mol
LogP9.45
Rot. Bonds24

About (5Z,7E)-13-ethoxy-13-[(6E,8Z)-1-ethoxytrideca-6,8-dienoxy]trideca-5,7-diene

(5Z,7E)-13-ethoxy-13-[(6E,8Z)-1-ethoxytrideca-6,8-dienoxy]trideca-5,7-diene (PubChem CID 162350331) has the molecular formula C30H54O3 and a molecular weight of 462.76 g/mol. Its IUPAC name is (5Z,7E)-13-ethoxy-13-[(6E,8Z)-1-ethoxytrideca-6,8-dienoxy]trideca-5,7-diene.

Molecular Properties

Compound Name(5Z,7E)-13-ethoxy-13-[(6E,8Z)-1-ethoxytrideca-6,8-dienoxy]trideca-5,7-diene
PubChem CID162350331
Molecular FormulaC30H54O3
Molecular Weight462.76 g/mol
Exact Mass462.41
IUPAC Name(5Z,7E)-13-ethoxy-13-[(6E,8Z)-1-ethoxytrideca-6,8-dienoxy]trideca-5,7-diene
SMILESCCCC/C=C\C=C\CCCCC(OCC)OC(CCCC/C=C/C=C\CCCC)OCC
InChIInChI=1S/C30H54O3/c1-5-9-11-13-15-17-19-21-23-25-27-29(31-7-3)33-30(32-8-4)28-26-24-22-20-18-16-14-12-10-6-2/h13-20,29-30H,5-12,21-28H2,1-4H3/b15-13-,16-14-,19-17+,20-18+
InChIKeyGRKNQTABBSHRAC-CLAJRUQZSA-N
XLogP9.45
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.76
LogP ≤ 59.45
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': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(5Z,7E)-13-octoxy-13-[(6E,8Z)-1-octoxytrideca-6,8-dienoxy]trideca-5,7-diene
CID 162350463
(3E,5E)-18,18-diethoxyoctadeca-3,5-diene
CID 175053580
(5Z,7E)-16,16-dipropoxyhexadeca-5,7-diene
CID 146189754
19-chloro-1-(19-chloro-1-ethoxynonadec-4-enoxy)-1-ethoxynonadec-4-ene
CID 163287739
14-chloro-1-(14-chloro-1-ethoxytetradec-4-enoxy)-1-ethoxytetradec-4-ene
CID 163288002
16,16-diethoxyhexadec-3-ene
CID 91492223
(4Z,14Z)-1-butoxy-1-[(4Z,14Z)-1-butoxynonadeca-4,14-dienoxy]nonadeca-4,14-diene
CID 175229325
(5Z,7E)-1,1-diheptoxydodeca-5,7-diene
CID 170561608
1,8,8-triethoxy-1-(1,8,8-triethoxyoct-2-enoxy)oct-2-ene
CID 162350652
1-ethoxy-1-(1-ethoxy-11-iodoundec-4-enoxy)-11-iodoundec-4-ene
CID 163287699
18-bromo-1-(18-bromo-1-ethoxyoctadec-4-enoxy)-1-ethoxyoctadec-4-ene
CID 163287668
1-ethoxy-1-(1-ethoxy-13-iodotridec-4-enoxy)-13-iodotridec-4-ene
CID 163287899

Frequently Asked Questions

What is the IUPAC name of (5Z,7E)-13-ethoxy-13-[(6E,8Z)-1-ethoxytrideca-6,8-dienoxy]trideca-5,7-diene?
The IUPAC name of (5Z,7E)-13-ethoxy-13-[(6E,8Z)-1-ethoxytrideca-6,8-dienoxy]trideca-5,7-diene (CID 162350331) is (5Z,7E)-13-ethoxy-13-[(6E,8Z)-1-ethoxytrideca-6,8-dienoxy]trideca-5,7-diene.
What is the SMILES notation for (5Z,7E)-13-ethoxy-13-[(6E,8Z)-1-ethoxytrideca-6,8-dienoxy]trideca-5,7-diene?
The canonical SMILES for (5Z,7E)-13-ethoxy-13-[(6E,8Z)-1-ethoxytrideca-6,8-dienoxy]trideca-5,7-diene is CCCC/C=C\C=C\CCCCC(OCC)OC(CCCC/C=C/C=C\CCCC)OCC.
What is the InChIKey of (5Z,7E)-13-ethoxy-13-[(6E,8Z)-1-ethoxytrideca-6,8-dienoxy]trideca-5,7-diene?
The InChIKey is GRKNQTABBSHRAC-CLAJRUQZSA-N. The full InChI is InChI=1S/C30H54O3/c1-5-9-11-13-15-17-19-21-23-25-27-29(31-7-3)33-30(32-8-4)28-26-24-22-20-18-16-14-12-10-6-2/h13-20,29-30H,5-12,21-28H2,1-4H3/b15-13-,16-14-,19-17+,20-18+.
What are the key properties of (5Z,7E)-13-ethoxy-13-[(6E,8Z)-1-ethoxytrideca-6,8-dienoxy]trideca-5,7-diene?
(5Z,7E)-13-ethoxy-13-[(6E,8Z)-1-ethoxytrideca-6,8-dienoxy]trideca-5,7-diene has a molecular weight of 462.76 g/mol, XLogP of 9.45, 24 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,7E)-13-ethoxy-13-[(6E,8Z)-1-ethoxytrideca-6,8-dienoxy]trideca-5,7-diene is sourced from PubChem (CID 162350331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).