(3Z)-3-[6-[6-[(E)-2-ethylhex-1-enoxy]hexoxy]hexoxymethylidene]heptane

C28H54O3 — CID 22828545

IUPAC(3Z)-3-[6-[6-[(E)-2-ethylhex-1-enoxy]hexoxy]hexoxymethylidene]heptane
SMILESCCCC/C(=C\OCCCCCCOCCCCCCO/C=C(\CC)CCCC)CC
InChIInChI=1S/C28H54O3/c1-5-9-19-27(7-3)25-30-23-17-13-11-15-21-29-22-16-12-14-18-24-31-26-28(8-4)20-10-6-2/h25-26H,5-24H2,1-4H3/b27-25-,28-26+
InChIKeyPLCBRBIJENSWPF-ZQZMJUSDSA-N
MW438.74 g/mol
LogP9.13
Rot. Bonds24

About (3Z)-3-[6-[6-[(E)-2-ethylhex-1-enoxy]hexoxy]hexoxymethylidene]heptane

(3Z)-3-[6-[6-[(E)-2-ethylhex-1-enoxy]hexoxy]hexoxymethylidene]heptane (PubChem CID 22828545) has the molecular formula C28H54O3 and a molecular weight of 438.74 g/mol. Its IUPAC name is (3Z)-3-[6-[6-[(E)-2-ethylhex-1-enoxy]hexoxy]hexoxymethylidene]heptane.

Molecular Properties

Compound Name(3Z)-3-[6-[6-[(E)-2-ethylhex-1-enoxy]hexoxy]hexoxymethylidene]heptane
PubChem CID22828545
Molecular FormulaC28H54O3
Molecular Weight438.74 g/mol
Exact Mass438.41
IUPAC Name(3Z)-3-[6-[6-[(E)-2-ethylhex-1-enoxy]hexoxy]hexoxymethylidene]heptane
SMILESCCCC/C(=C\OCCCCCCOCCCCCCO/C=C(\CC)CCCC)CC
InChIInChI=1S/C28H54O3/c1-5-9-19-27(7-3)25-30-23-17-13-11-15-21-29-22-16-12-14-18-24-31-26-28(8-4)20-10-6-2/h25-26H,5-24H2,1-4H3/b27-25-,28-26+
InChIKeyPLCBRBIJENSWPF-ZQZMJUSDSA-N
XLogP9.13
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.74
LogP ≤ 59.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[6-[6-[(E)-2-ethylhex-1-enoxy]hexoxy]hexoxymethylidene]heptane?
The IUPAC name of (3Z)-3-[6-[6-[(E)-2-ethylhex-1-enoxy]hexoxy]hexoxymethylidene]heptane (CID 22828545) is (3Z)-3-[6-[6-[(E)-2-ethylhex-1-enoxy]hexoxy]hexoxymethylidene]heptane.
What is the SMILES notation for (3Z)-3-[6-[6-[(E)-2-ethylhex-1-enoxy]hexoxy]hexoxymethylidene]heptane?
The canonical SMILES for (3Z)-3-[6-[6-[(E)-2-ethylhex-1-enoxy]hexoxy]hexoxymethylidene]heptane is CCCC/C(=C\OCCCCCCOCCCCCCO/C=C(\CC)CCCC)CC.
What is the InChIKey of (3Z)-3-[6-[6-[(E)-2-ethylhex-1-enoxy]hexoxy]hexoxymethylidene]heptane?
The InChIKey is PLCBRBIJENSWPF-ZQZMJUSDSA-N. The full InChI is InChI=1S/C28H54O3/c1-5-9-19-27(7-3)25-30-23-17-13-11-15-21-29-22-16-12-14-18-24-31-26-28(8-4)20-10-6-2/h25-26H,5-24H2,1-4H3/b27-25-,28-26+.
What are the key properties of (3Z)-3-[6-[6-[(E)-2-ethylhex-1-enoxy]hexoxy]hexoxymethylidene]heptane?
(3Z)-3-[6-[6-[(E)-2-ethylhex-1-enoxy]hexoxy]hexoxymethylidene]heptane has a molecular weight of 438.74 g/mol, XLogP of 9.13, 24 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[6-[6-[(E)-2-ethylhex-1-enoxy]hexoxy]hexoxymethylidene]heptane is sourced from PubChem (CID 22828545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).