1-(2,5-dimethylhexan-3-yl)-4-[1-[(Z,2E)-2-ethylidenepent-3-enoxy]ethoxy]benzene;ethane

C25H42O2 — CID 144963490

IUPAC1-(2,5-dimethylhexan-3-yl)-4-[1-[(Z,2E)-2-ethylidenepent-3-enoxy]ethoxy]benzene;ethane
SMILESC/C=C\C(=C/C)COC(C)Oc1ccc(C(CC(C)C)C(C)C)cc1.CC
InChIInChI=1S/C23H36O2.C2H6/c1-8-10-20(9-2)16-24-19(7)25-22-13-11-21(12-14-22)23(18(5)6)15-17(3)4;1-2/h8-14,17-19,23H,15-16H2,1-7H3;1-2H3/b10-8-,20-9+;
InChIKeyQKXPMZHBTBFBLT-RRJRPZCGSA-N
MW374.61 g/mol
LogP7.76
Rot. Bonds10

About 1-(2,5-dimethylhexan-3-yl)-4-[1-[(Z,2E)-2-ethylidenepent-3-enoxy]ethoxy]benzene;ethane

1-(2,5-dimethylhexan-3-yl)-4-[1-[(Z,2E)-2-ethylidenepent-3-enoxy]ethoxy]benzene;ethane (PubChem CID 144963490) has the molecular formula C25H42O2 and a molecular weight of 374.61 g/mol. Its IUPAC name is 1-(2,5-dimethylhexan-3-yl)-4-[1-[(Z,2E)-2-ethylidenepent-3-enoxy]ethoxy]benzene;ethane.

Molecular Properties

Compound Name1-(2,5-dimethylhexan-3-yl)-4-[1-[(Z,2E)-2-ethylidenepent-3-enoxy]ethoxy]benzene;ethane
PubChem CID144963490
Molecular FormulaC25H42O2
Molecular Weight374.61 g/mol
Exact Mass374.32
IUPAC Name1-(2,5-dimethylhexan-3-yl)-4-[1-[(Z,2E)-2-ethylidenepent-3-enoxy]ethoxy]benzene;ethane
SMILESC/C=C\C(=C/C)COC(C)Oc1ccc(C(CC(C)C)C(C)C)cc1.CC
InChIInChI=1S/C23H36O2.C2H6/c1-8-10-20(9-2)16-24-19(7)25-22-13-11-21(12-14-22)23(18(5)6)15-17(3)4;1-2/h8-14,17-19,23H,15-16H2,1-7H3;1-2H3/b10-8-,20-9+;
InChIKeyQKXPMZHBTBFBLT-RRJRPZCGSA-N
XLogP7.76
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.61
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(2,5-dimethylhexan-3-yl)-4-[1-[(Z,2E)-2-ethylidenepent-3-enoxy]ethoxy]benzene;ethane with MolForge

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Related Compounds

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CID 5590
4-Nonylphenol diethoxylate
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CID 7700
2-(4-Ethoxyphenyl)-2-methylpropanol
CID 158525
20-(4-(1,1,3,3-Tetramethylbutyl)phenoxy)-3,6,9,12,15,18-hexaoxaicosan-1-ol
CID 75622
Octoxynol-3
CID 448876
1-(Diethoxymethyl)-4-methoxybenzene
CID 75468
Ethanol, 2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]-
CID 81745
Nonoxynol-1
CID 92035818
3,4-Bis(4-methoxyphenyl)hexane
CID 8541
trans-1-Butoxy-4-(4-propylcyclohexyl)benzene
CID 583799

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylhexan-3-yl)-4-[1-[(Z,2E)-2-ethylidenepent-3-enoxy]ethoxy]benzene;ethane?
The IUPAC name of 1-(2,5-dimethylhexan-3-yl)-4-[1-[(Z,2E)-2-ethylidenepent-3-enoxy]ethoxy]benzene;ethane (CID 144963490) is 1-(2,5-dimethylhexan-3-yl)-4-[1-[(Z,2E)-2-ethylidenepent-3-enoxy]ethoxy]benzene;ethane.
What is the SMILES notation for 1-(2,5-dimethylhexan-3-yl)-4-[1-[(Z,2E)-2-ethylidenepent-3-enoxy]ethoxy]benzene;ethane?
The canonical SMILES for 1-(2,5-dimethylhexan-3-yl)-4-[1-[(Z,2E)-2-ethylidenepent-3-enoxy]ethoxy]benzene;ethane is C/C=C\C(=C/C)COC(C)Oc1ccc(C(CC(C)C)C(C)C)cc1.CC.
What is the InChIKey of 1-(2,5-dimethylhexan-3-yl)-4-[1-[(Z,2E)-2-ethylidenepent-3-enoxy]ethoxy]benzene;ethane?
The InChIKey is QKXPMZHBTBFBLT-RRJRPZCGSA-N. The full InChI is InChI=1S/C23H36O2.C2H6/c1-8-10-20(9-2)16-24-19(7)25-22-13-11-21(12-14-22)23(18(5)6)15-17(3)4;1-2/h8-14,17-19,23H,15-16H2,1-7H3;1-2H3/b10-8-,20-9+;.
What are the key properties of 1-(2,5-dimethylhexan-3-yl)-4-[1-[(Z,2E)-2-ethylidenepent-3-enoxy]ethoxy]benzene;ethane?
1-(2,5-dimethylhexan-3-yl)-4-[1-[(Z,2E)-2-ethylidenepent-3-enoxy]ethoxy]benzene;ethane has a molecular weight of 374.61 g/mol, XLogP of 7.76, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylhexan-3-yl)-4-[1-[(Z,2E)-2-ethylidenepent-3-enoxy]ethoxy]benzene;ethane is sourced from PubChem (CID 144963490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).