1-[1,1-bis(2,6-dimethylhept-1-enoxy)ethoxy]-2,6-dimethylhept-1-ene

C29H54O3 — CID 91542814

IUPAC1-[1,1-bis(2,6-dimethylhept-1-enoxy)ethoxy]-2,6-dimethylhept-1-ene
SMILESCC(=COC(C)(OC=C(C)CCCC(C)C)OC=C(C)CCCC(C)C)CCCC(C)C
InChIInChI=1S/C29H54O3/c1-23(2)14-11-17-26(7)20-30-29(10,31-21-27(8)18-12-15-24(3)4)32-22-28(9)19-13-16-25(5)6/h20-25H,11-19H2,1-10H3
InChIKeyARGWAKBUDOJPRI-UHFFFAOYSA-N
MW450.75 g/mol
LogP9.90
Rot. Bonds18

About 1-[1,1-bis(2,6-dimethylhept-1-enoxy)ethoxy]-2,6-dimethylhept-1-ene

1-[1,1-bis(2,6-dimethylhept-1-enoxy)ethoxy]-2,6-dimethylhept-1-ene (PubChem CID 91542814) has the molecular formula C29H54O3 and a molecular weight of 450.75 g/mol. Its IUPAC name is 1-[1,1-bis(2,6-dimethylhept-1-enoxy)ethoxy]-2,6-dimethylhept-1-ene.

Molecular Properties

Compound Name1-[1,1-bis(2,6-dimethylhept-1-enoxy)ethoxy]-2,6-dimethylhept-1-ene
PubChem CID91542814
Molecular FormulaC29H54O3
Molecular Weight450.75 g/mol
Exact Mass450.41
IUPAC Name1-[1,1-bis(2,6-dimethylhept-1-enoxy)ethoxy]-2,6-dimethylhept-1-ene
SMILESCC(=COC(C)(OC=C(C)CCCC(C)C)OC=C(C)CCCC(C)C)CCCC(C)C
InChIInChI=1S/C29H54O3/c1-23(2)14-11-17-26(7)20-30-29(10,31-21-27(8)18-12-15-24(3)4)32-22-28(9)19-13-16-25(5)6/h20-25H,11-19H2,1-10H3
InChIKeyARGWAKBUDOJPRI-UHFFFAOYSA-N
XLogP9.90
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.75
LogP ≤ 59.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-2,2-dimethoxy-6,10-dimethylundec-5-ene
CID 23352870
(E)-4,8-dimethylnon-3-ene
CID 22743489
(E)-2,2,5,9,13-pentamethyltetradec-4-ene
CID 58883085
6,10-dimethylundec-5-en-2-ol
CID 57253097
(E)-6,10-dimethyl-2,2-bis(2,2,2-trifluoroethoxy)undec-5-ene
CID 140695976
(E)-2,6,10,14-tetramethylpentadec-1-ene-1-thiol
CID 25254401
(E)-2,6,10-trimethylundec-1-ene-1-thiol
CID 25254254
1-chloro-4,8-dimethylnon-3-ene
CID 83163373
(5Z,9Z)-6,10,14-trimethyl-2,2-bis(2,2,2-trifluoroethoxy)pentadeca-5,9-diene
CID 90238479
2,2-diethoxy-6,10,14-trimethylpentadec-5-ene
CID 150121386
(2S,3S,4S,5R)-6-[(E)-2,6,10,14-tetramethylpentadec-1-enoxy]hexane-1,2,3,4,5-pentol
CID 173483496
6,10,14-trimethyl-2,2-bis(2,2,2-trifluoroethoxy)pentadeca-5,9-diene
CID 140695963

Frequently Asked Questions

What is the IUPAC name of 1-[1,1-bis(2,6-dimethylhept-1-enoxy)ethoxy]-2,6-dimethylhept-1-ene?
The IUPAC name of 1-[1,1-bis(2,6-dimethylhept-1-enoxy)ethoxy]-2,6-dimethylhept-1-ene (CID 91542814) is 1-[1,1-bis(2,6-dimethylhept-1-enoxy)ethoxy]-2,6-dimethylhept-1-ene.
What is the SMILES notation for 1-[1,1-bis(2,6-dimethylhept-1-enoxy)ethoxy]-2,6-dimethylhept-1-ene?
The canonical SMILES for 1-[1,1-bis(2,6-dimethylhept-1-enoxy)ethoxy]-2,6-dimethylhept-1-ene is CC(=COC(C)(OC=C(C)CCCC(C)C)OC=C(C)CCCC(C)C)CCCC(C)C.
What is the InChIKey of 1-[1,1-bis(2,6-dimethylhept-1-enoxy)ethoxy]-2,6-dimethylhept-1-ene?
The InChIKey is ARGWAKBUDOJPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H54O3/c1-23(2)14-11-17-26(7)20-30-29(10,31-21-27(8)18-12-15-24(3)4)32-22-28(9)19-13-16-25(5)6/h20-25H,11-19H2,1-10H3.
What are the key properties of 1-[1,1-bis(2,6-dimethylhept-1-enoxy)ethoxy]-2,6-dimethylhept-1-ene?
1-[1,1-bis(2,6-dimethylhept-1-enoxy)ethoxy]-2,6-dimethylhept-1-ene has a molecular weight of 450.75 g/mol, XLogP of 9.90, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,1-bis(2,6-dimethylhept-1-enoxy)ethoxy]-2,6-dimethylhept-1-ene is sourced from PubChem (CID 91542814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).