4-[2,3-bis(2-ethylpenta-3,4-dienoxy)propoxymethyl]hexa-1,2-diene;5-[2-(2-ethylhex-5-enoxy)ethoxymethyl]hept-1-ene

C42H72O5 — CID 91296796

IUPAC4-[2,3-bis(2-ethylpenta-3,4-dienoxy)propoxymethyl]hexa-1,2-diene;5-[2-(2-ethylhex-5-enoxy)ethoxymethyl]hept-1-ene
SMILESC=C=CC(CC)COCC(COCC(C=C=C)CC)OCC(C=C=C)CC.C=CCCC(CC)COCCOCC(CC)CCC=C
InChIInChI=1S/C24H38O3.C18H34O2/c1-7-13-21(10-4)16-25-19-24(27-18-23(12-6)15-9-3)20-26-17-22(11-5)14-8-2;1-5-9-11-17(7-3)15-19-13-14-20-16-18(8-4)12-10-6-2/h13-15,21-24H,1-3,10-12,16-20H2,4-6H3;5-6,17-18H,1-2,7-16H2,3-4H3
InChIKeyXWZZCKBQCUYSEE-UHFFFAOYSA-N
MW657.03 g/mol
LogP10.51
Rot. Bonds32

About 4-[2,3-bis(2-ethylpenta-3,4-dienoxy)propoxymethyl]hexa-1,2-diene;5-[2-(2-ethylhex-5-enoxy)ethoxymethyl]hept-1-ene

4-[2,3-bis(2-ethylpenta-3,4-dienoxy)propoxymethyl]hexa-1,2-diene;5-[2-(2-ethylhex-5-enoxy)ethoxymethyl]hept-1-ene (PubChem CID 91296796) has the molecular formula C42H72O5 and a molecular weight of 657.03 g/mol. Its IUPAC name is 4-[2,3-bis(2-ethylpenta-3,4-dienoxy)propoxymethyl]hexa-1,2-diene;5-[2-(2-ethylhex-5-enoxy)ethoxymethyl]hept-1-ene.

Molecular Properties

Compound Name4-[2,3-bis(2-ethylpenta-3,4-dienoxy)propoxymethyl]hexa-1,2-diene;5-[2-(2-ethylhex-5-enoxy)ethoxymethyl]hept-1-ene
PubChem CID91296796
Molecular FormulaC42H72O5
Molecular Weight657.03 g/mol
Exact Mass656.54
IUPAC Name4-[2,3-bis(2-ethylpenta-3,4-dienoxy)propoxymethyl]hexa-1,2-diene;5-[2-(2-ethylhex-5-enoxy)ethoxymethyl]hept-1-ene
SMILESC=C=CC(CC)COCC(COCC(C=C=C)CC)OCC(C=C=C)CC.C=CCCC(CC)COCCOCC(CC)CCC=C
InChIInChI=1S/C24H38O3.C18H34O2/c1-7-13-21(10-4)16-25-19-24(27-18-23(12-6)15-9-3)20-26-17-22(11-5)14-8-2;1-5-9-11-17(7-3)15-19-13-14-20-16-18(8-4)12-10-6-2/h13-15,21-24H,1-3,10-12,16-20H2,4-6H3;5-6,17-18H,1-2,7-16H2,3-4H3
InChIKeyXWZZCKBQCUYSEE-UHFFFAOYSA-N
XLogP10.51
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds32
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.03
LogP ≤ 510.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-[2,3-bis(2-ethylpenta-3,4-dienoxy)propoxymethyl]hexa-1,2-diene;5-[2-(2-ethylhex-5-enoxy)ethoxymethyl]hept-1-ene?
The IUPAC name of 4-[2,3-bis(2-ethylpenta-3,4-dienoxy)propoxymethyl]hexa-1,2-diene;5-[2-(2-ethylhex-5-enoxy)ethoxymethyl]hept-1-ene (CID 91296796) is 4-[2,3-bis(2-ethylpenta-3,4-dienoxy)propoxymethyl]hexa-1,2-diene;5-[2-(2-ethylhex-5-enoxy)ethoxymethyl]hept-1-ene.
What is the SMILES notation for 4-[2,3-bis(2-ethylpenta-3,4-dienoxy)propoxymethyl]hexa-1,2-diene;5-[2-(2-ethylhex-5-enoxy)ethoxymethyl]hept-1-ene?
The canonical SMILES for 4-[2,3-bis(2-ethylpenta-3,4-dienoxy)propoxymethyl]hexa-1,2-diene;5-[2-(2-ethylhex-5-enoxy)ethoxymethyl]hept-1-ene is C=C=CC(CC)COCC(COCC(C=C=C)CC)OCC(C=C=C)CC.C=CCCC(CC)COCCOCC(CC)CCC=C.
What is the InChIKey of 4-[2,3-bis(2-ethylpenta-3,4-dienoxy)propoxymethyl]hexa-1,2-diene;5-[2-(2-ethylhex-5-enoxy)ethoxymethyl]hept-1-ene?
The InChIKey is XWZZCKBQCUYSEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O3.C18H34O2/c1-7-13-21(10-4)16-25-19-24(27-18-23(12-6)15-9-3)20-26-17-22(11-5)14-8-2;1-5-9-11-17(7-3)15-19-13-14-20-16-18(8-4)12-10-6-2/h13-15,21-24H,1-3,10-12,16-20H2,4-6H3;5-6,17-18H,1-2,7-16H2,3-4H3.
What are the key properties of 4-[2,3-bis(2-ethylpenta-3,4-dienoxy)propoxymethyl]hexa-1,2-diene;5-[2-(2-ethylhex-5-enoxy)ethoxymethyl]hept-1-ene?
4-[2,3-bis(2-ethylpenta-3,4-dienoxy)propoxymethyl]hexa-1,2-diene;5-[2-(2-ethylhex-5-enoxy)ethoxymethyl]hept-1-ene has a molecular weight of 657.03 g/mol, XLogP of 10.51, 32 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,3-bis(2-ethylpenta-3,4-dienoxy)propoxymethyl]hexa-1,2-diene;5-[2-(2-ethylhex-5-enoxy)ethoxymethyl]hept-1-ene is sourced from PubChem (CID 91296796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).